Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Mardirossian, Narbe; Head-Gordon, Martin

doi:10.1080/00268976.2017.1333644

Cited by 2,307Advanced Chemical Physics StudiesChemical Reaction MechanismsAdvanced Physical and Chemical Molecular Interactions

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Open access

Mardirossian, Narbe, Head-Gordon, Martin·2017·Molecular Physics

DOI 10.1080/00268976.2017.1333644

Open this paper in CoChat — free account

Abstract

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structuremethod in computational chemistry. To assess the ever-increasing number of approximate exchange-correlation functionals, this review benchmarks a total of 200 density functionals on a molecular database (MGCDB84) of nearly 5000 data points. The database employed, provided as Supplemental Data, is comprised of 84 data-sets and contains non-covalent interactions, isomerisation energies, thermochemistry, and barrier heights. In addition, the evolution of nonempirical and semi-empirical density functional design is reviewed, and guidelines are provided for the proper and effective use of density functionals. The most promising functional considered is ωB97M-V, a range-separated hybrid meta-GGA with VV10 nonlocal correlation, designed using a combinatorial approach. From the local GGAs, B97-D3, revPBE-D3, and BLYP-D3 are recommended, while from the local meta-GGAs, B97M-rV is the leading choice, followed by MS1-D3 and M06-LD3. The best hybrid GGAs are ωB97X-V, ωB97X-D3, and ωB97X-D, while useful hybrid meta-GGAs (besides ωB97M-V) include ωM05-D, M06-2X-D3, and MN15. Ultimately, today’s state-of-the-art functionals are close to achieving the level of accuracy desired for a broad range of chemical applications, and the principal remaining limitations are associated with systems that exhibit significant selfinteraction/ delocalisation errors and/or strong correlation effects.

Integrity signals

Registry

Crossref · 10.1080/00268976.2017.1333644

Cites

257 of 257 references verified0 citation errors · 0 not checkable

Statistics

Recomputing p-values needs the paper’s full text.

Claims the paper makes

We couldn’t retrieve this paper’s full text, so its claims and self-check weren’t run. The registry and citation checks still apply.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

Such small errors for activation barriers lie within DFT accuracy, which is on average about 20-30 kJ mol−1 with respect to coupled cluster calculations for (meta)GGA functionals.
“Such small errors for activation barriers can be considered to lie within DFT accuracy which is on average about 20–30 kJ mol−1 with respect to coupled cluster calculations in the case of (meta)GGA functionals74.”
From A reactive neural network framework for water-loaded acidic zeolites (2024) · cites this paper as [74]
The ωB97X-D3(BJ) functional shows considerably better performance for water cluster binding energies and reaction barriers than the baseline SCAN+D3(BJ) functional.
“For the higher-level reference, we chose the range-separated hybrid DFT functional ωB97X complemented with the empirical dispersion correction D3(BJ): a functional that shows considerably better performance for water cluster binding energies and reaction barriers74,77,78 than our baseline reference SCAN+D3(BJ) functional.”
From A reactive neural network framework for water-loaded acidic zeolites (2024) · cites this paper as [74]

Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824 · see citing works
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767 · see citing works
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874 · see citing works
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135 · see citing works
A consistent and accurate <i>ab initio</i> parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686 · see citing works
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,837 · see citing works
Inhomogeneous Electron Gas
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541 · see citing works
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 30,925 · see citing works
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Zhao, Y., & Truhlar, D. G. (2007) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,407 · see citing works
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221 · see citing works
Accurate and simple analytic representation of the electron-gas correlation energy
Perdew, J. P., & Wang, Y. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.45.13244 · Cited by 25,009 · see citing works
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
Boys, S. F., & Bernardi, F. (1970) · Molecular Physics · doi:10.1080/00268977000101561 · Cited by 22,268 · see citing works
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.46.6671 · Cited by 22,222 · see citing works
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887 · see citing works
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
Vosko, S. H., Wilk, L., & Nusair, M. (1980) · Canadian Journal of Physics · doi:10.1139/p80-159 · Cited by 20,807 · see citing works
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,137 · see citing works
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Perdew, J. P. (1986) · Physical review. B, Condensed matter · doi:10.1103/physrevb.33.8822 · Cited by 18,762 · see citing works
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1993) · Physical review. B, Condensed matter · doi:10.1103/physrevb.48.4978.2 · Cited by 17,150 · see citing works
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515 · see citing works
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
Yanai, T., Tew, D. P., & Handy, N. C. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.06.011 · Cited by 15,047 · see citing works
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648 · see citing works
Self-citation
Ground State of the Electron Gas by a Stochastic Method
Ceperley, D. M., & Alder, B. J. (1980) · Physical Review Letters · doi:10.1103/physrevlett.45.566 · Cited by 14,423 · see citing works
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
Perdew, J. P., Ruzsinszky, A., Csonka, G. I., Vydrov, O. A., Scuseria, G. E., Constantin, L. A., Zhou, X., & Burke, K. (2008) · Physical Review Letters · doi:10.1103/physrevlett.100.136406 · Cited by 11,970 · see citing works
Revealing Noncovalent Interactions
Johnson, E. R., Keinan, S., Mori‐Sánchez, P., Contreras‐García, J., Cohen, A. J., & Yang, W. (2010) · Journal of the American Chemical Society · doi:10.1021/ja100936w · Cited by 9,597 · see citing works
A fifth-order perturbation comparison of electron correlation theories
Raghavachari, K., Trucks, G. W., Pople, J. A., & Head‐Gordon, M. (1989) · Chemical Physics Letters · doi:10.1016/s0009-2614(89)87395-6 · Cited by 8,511 · see citing works
Self-citation
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
Hammer, B., Hansen, L. B., & Nørskov, J. K. (1999) · Physical Review B · doi:10.1103/physrevb.59.7413 · Cited by 8,270 · see citing works
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
Tao, J., Perdew, J. P., Staroverov, V. N., & Scuseria, G. E. (2003) · Physical Review Letters · doi:10.1103/physrevlett.91.146401 · Cited by 7,107 · see citing works
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Krukau, A. V., Vydrov, O. A., Izmaylov, A. F., & Scuseria, G. E. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2404663 · Cited by 7,057 · see citing works
Van der Waals Density Functional for General Geometries
Dion, M., Rydberg, H., Schröder, E., Langreth, D. C., & Lundqvist, B. I. (2004) · Physical Review Letters · doi:10.1103/physrevlett.92.246401 · Cited by 5,631 · see citing works
Accurate description of van der Waals complexes by density functional theory including empirical corrections
Grimme, S. (2004) · Journal of Computational Chemistry · doi:10.1002/jcc.20078 · Cited by 5,212 · see citing works
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Zhao, Y., & Truhlar, D. G. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2370993 · Cited by 5,161 · see citing works
A Simplification of the Hartree-Fock Method
Slater, J. C. (1951) · Physical Review · doi:10.1103/physrev.81.385 · Cited by 4,600 · see citing works
Systematic optimization of long-range corrected hybrid density functionals
Chai, J., & Head‐Gordon, M. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2834918 · Cited by 4,063 · see citing works
Self-citation
Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
Becke, A. D. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462066 · Cited by 3,939 · see citing works
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
Zhao, Y., Schultz, N. E., & Truhlar, D. G. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct0502763 · Cited by 3,733 · see citing works
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
Gunnarsson, O., & Lundqvist, B. I. (1976) · Physical review. B, Solid state · doi:10.1103/physrevb.13.4274 · Cited by 3,682 · see citing works
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Sun, J., Ruzsinszky, A., & Perdew, J. P. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.036402 · Cited by 3,592 · see citing works
Gaussian-2 theory for molecular energies of first- and second-row compounds
Curtiss, L. A., Raghavachari, K., Trucks, G. W., & Pople, J. A. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460205 · Cited by 3,440 · see citing works
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
Adamo, C., & Barone, V. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475428 · Cited by 3,433 · see citing works
Semiempirical hybrid density functional with perturbative second-order correlation
Grimme, S. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2148954 · Cited by 3,388 · see citing works
Coupled-cluster theory in quantum chemistry
Bartlett, R. J., & Musiał, M. (2007) · Reviews of Modern Physics · doi:10.1103/revmodphys.79.291 · Cited by 3,343 · see citing works
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kußmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., et al. (2014) · Molecular Physics · doi:10.1080/00268976.2014.952696 · Cited by 2,985 · see citing works
Self-citation
Comment on “Generalized Gradient Approximation Made Simple”
Zhang, Y., & Yang, W. (1998) · Physical Review Letters · doi:10.1103/physrevlett.80.890 · Cited by 2,937 · see citing works
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
Staroverov, V. N., Scuseria, G. E., Tao, J., & Perdew, J. P. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1626543 · Cited by 2,833 · see citing works
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829 · see citing works
Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
Becke, A. D. (1996) · The Journal of Chemical Physics · doi:10.1063/1.470829 · Cited by 2,768 · see citing works
Higher-accuracy van der Waals density functional
Lee, K., Murray, É., Kong, L., Lundqvist, B. I., & Langreth, D. C. (2010) · Physical Review B · doi:10.1103/physrevb.82.081101 · Cited by 2,765 · see citing works
A multicenter numerical integration scheme for polyatomic molecules
Becke, A. D. (1988) · The Journal of Chemical Physics · doi:10.1063/1.454033 · Cited by 2,735 · see citing works
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
Dreuw, A., & Head‐Gordon, M. (2005) · Chemical Reviews · doi:10.1021/cr0505627 · Cited by 2,726 · see citing works
Self-citation
The calculation of atomic fields
Thomas, L. (1927) · Mathematical Proceedings of the Cambridge Philosophical Society · doi:10.1017/s0305004100011683 · Cited by 2,602 · see citing works
Property-optimized Gaussian basis sets for molecular response calculations
Rappoport, D., & Furche, F. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3484283 · Cited by 2,113 · see citing works
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Goerigk, L., & Grimme, S. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp02984j · Cited by 2,012 · see citing works
The calculations of excited-state properties with Time-Dependent Density Functional Theory
Adamo, C., & Jacquemin, D. (2012) · Chemical Society Reviews · doi:10.1039/c2cs35394f · Cited by 1,982 · see citing works
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
Becke, A. D. (1997) · The Journal of Chemical Physics · doi:10.1063/1.475007 · Cited by 1,949 · see citing works
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
Jurečka, P., Šponer, J., Černý, J., & Hobza, P. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b600027d · Cited by 1,854 · see citing works
Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction
Becke, A. D. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463343 · Cited by 1,724 · see citing works
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
Zhao, Y., & Truhlar, D. G. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp050536c · Cited by 1,711 · see citing works
Density functional calculations of molecular bond energies
Becke, A. D. (1986) · The Journal of Chemical Physics · doi:10.1063/1.450025 · Cited by 1,690 · see citing works
Dispersion-Corrected Mean-Field Electronic Structure Methods
Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,632 · see citing works
Left-right correlation energy
Handy, N. C., & Cohen, A. J. (2001) · Molecular Physics · doi:10.1080/00268970010018431 · Cited by 1,630 · see citing works
Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
Zhao, Y., & Truhlar, D. G. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp048147q · Cited by 1,551 · see citing works
Perspective: Fifty years of density-functional theory in chemical physics
Becke, A. D. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4869598 · Cited by 1,542 · see citing works
Development of density functionals for thermochemical kinetics
Boese, A. D., & Martin, J. M. L. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1774975 · Cited by 1,520 · see citing works
Adiabatic Connection for Kinetics
Lynch, B. J., Fast, P. L., Harris, M., & Truhlar, D. G. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp000497z · Cited by 1,504 · see citing works
Development and assessment of new exchange-correlation functionals
Hamprecht, F. A., Cohen, A. J., Tozer, D. J., & Handy, N. C. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477267 · Cited by 1,462 · see citing works
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Goerigk, L., & Grimme, S. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100466k · Cited by 1,364 · see citing works
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
Zhao, Y., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp066479k · Cited by 1,315 · see citing works
Nonlocal van der Waals density functional: The simpler the better
Vydrov, O. A., & Voorhis, T. V. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3521275 · Cited by 1,314 · see citing works
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Mardirossian, N., & Head‐Gordon, M. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4952647 · Cited by 1,301 · see citing works
Self-citation
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
Yu, H. S., He, X. D., Li, S. L., & Truhlar, D. G. (2016) · Chemical Science · doi:10.1039/c6sc00705h · Cited by 1,287 · see citing works
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Zhao, Y., & Truhlar, D. G. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct800246v · Cited by 1,205 · see citing works
Optimization of the Statistical Exchange Parameter α for the Free Atoms H through Nb
Schwarz, K. (1972) · Physical review. B, Solid state · doi:10.1103/physrevb.5.2466 · Cited by 1,174 · see citing works
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Zhao, Y., Schultz, N. E., & Truhlar, D. G. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2126975 · Cited by 1,143 · see citing works
Time-Dependent Density-Functional Theory
Gross, E. K. U., & Kohn, W. (1990) · Advances in quantum chemistry · doi:10.1016/s0065-3276(08)60600-0 · Cited by 1,096 · see citing works
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
Schwabe, T., & Grimme, S. (2007) · Physical Chemistry Chemical Physics · doi:10.1039/b704725h · Cited by 1,087 · see citing works
Exchange-correlation energy of a metallic surface: Wave-vector analysis
Langreth, D. C., & Perdew, J. P. (1977) · Physical review. B, Solid state · doi:10.1103/physrevb.15.2884 · Cited by 1,047 · see citing works
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.
Klimeš, J., & Michaelides, A. (2012) · Journal of Chemical Physics · doi:10.1063/1.4754130 · Cited by 1,028 · see citing works
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Peverati, R., & Truhlar, D. G. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201170d · Cited by 1,025 · see citing works
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Řezáč, J., Riley, K. E., & Hobza, P. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct2002946 · Cited by 1,022 · see citing works
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
Lin, Y.-S., Li, G.-D., Mao, S.-P., & Chai, J. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300715s · Cited by 988 · see citing works
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986 · see citing works
Self-citation
Density functional theory is straying from the path toward the exact functional
Medvedev, M. G., Bushmarinov, I. S., Sun, J., Perdew, J. P., & Lyssenko, K. A. (2017) · Science · doi:10.1126/science.aah5975 · Cited by 953 · see citing works
Time-dependent density functional theory: Past, present, and future
Burke, K., Werschnik, J., & Gross, E. K. U. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1904586 · Cited by 950 · see citing works
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
Perdew, J. P., Ruzsinszky, A., Tao, J., Staroverov, V. N., Scuseria, G. E., & Csonka, G. I. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1904565 · Cited by 946 · see citing works
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
Grimme, S., Brandenburg, J. G., Bannwarth, C., & Hansen, A. (2015) · The Journal of Chemical Physics · doi:10.1063/1.4927476 · Cited by 925 · see citing works
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
Perdew, J. P., Kurth, S., Zupan, A., & Blaha, P. (1999) · Physical Review Letters · doi:10.1103/physrevlett.82.2544 · Cited by 896 · see citing works
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
Stein, T., Kronik, L., & Baer, R. (2009) · Journal of the American Chemical Society · doi:10.1021/ja8087482 · Cited by 873 · see citing works
Chemical content of the kinetic energy density
Schmider, H. L., & Becke, A. D. (2000) · Journal of Molecular Structure THEOCHEM · doi:10.1016/s0166-1280(00)00477-2 · Cited by 798 · see citing works
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
Zhao, Y., González‐García, N., & Truhlar, D. G. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp045141s · Cited by 795 · see citing works
Combining long-range configuration interaction with short-range density functionals
Leininger, T., Stoll, H., Werner, H., & Andreas Savin, B. (1997) · Chemical Physics Letters · doi:10.1016/s0009-2614(97)00758-6 · Cited by 777 · see citing works
A novel form for the exchange-correlation energy functional
Voorhis, T. V., & Scuseria, G. E. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476577 · Cited by 775 · see citing works
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
Karton, A., Tarnopolsky, A., Lamère, J., Schatz, G. C., & Martin, J. M. L. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp801805p · Cited by 775 · see citing works
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
Lynch, B. J., Zhao, Y., & Truhlar, D. G. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp021590l · Cited by 755 · see citing works
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Peverati, R., & Truhlar, D. G. (2014) · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · doi:10.1098/rsta.2012.0476 · Cited by 743 · see citing works
Many-electron self-interaction error in approximate density functionals
Mori‐Sánchez, P., Cohen, A. J., & Yang, W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2403848 · Cited by 741 · see citing works
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
Burns, L. A., Vázquez‐Mayagoitia, Á., Sumpter, B. G., & Sherrill, C. D. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3545971 · Cited by 732 · see citing works
A new parametrization of exchange–correlation generalized gradient approximation functionals
Boese, A. D., & Handy, N. C. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1347371 · Cited by 720 · see citing works
Nonlocal van der Waals density functional made simple and efficient
Sabatini, R., Gorni, T., & de Gironcoli, S. (2013) · Physical Review B · doi:10.1103/physrevb.87.041108 · Cited by 717 · see citing works
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
Rohrdanz, M. A., Martins, K. M., & Herbert, J. M. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3073302 · Cited by 709 · see citing works
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
Zhao, Y., Lynch, B. J., & Truhlar, D. G. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp049908s · Cited by 663 · see citing works
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
Peverati, R., & Truhlar, D. G. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201525m · Cited by 650 · see citing works
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
Perdew, J. P., Ruzsinszky, A., Csonka, G. I., Constantin, L. A., & Sun, J. (2009) · Physical Review Letters · doi:10.1103/physrevlett.103.026403 · Cited by 646 · see citing works
Constrained Density Functional Theory
Kaduk, B., Kowalczyk, T., & Voorhis, T. V. (2011) · Chemical Reviews · doi:10.1021/cr200148b · Cited by 624 · see citing works
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
Peverati, R., & Truhlar, D. G. (2012) · Physical Chemistry Chemical Physics · doi:10.1039/c2cp42576a · Cited by 605 · see citing works
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
Wilson, P. J., Bradley, T. J., & Tozer, D. J. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1412605 · Cited by 564 · see citing works
Halogen Bonds: Benchmarks and Theoretical Analysis
Kozuch, S., & Martin, J. M. L. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct301064t · Cited by 556 · see citing works
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
Yu, H. S., He, X. D., & Truhlar, D. G. (2016) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b01082 · Cited by 530 · see citing works
Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory
Smith, D. G. A., Burns, L. A., Patkowski, K., & Sherrill, C. D. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b00780 · Cited by 527 · see citing works
Density-functional theory in strong magnetic fields
Vignale, G., & Rasolt, M. (1987) · Physical Review Letters · doi:10.1103/physrevlett.59.2360 · Cited by 526 · see citing works
Ground-state correlation energies for atomic ions with 3 to 18 electrons
Chakravorty, S. J., Gwaltney, S. R., Davidson, E. R., Parpia, F. A., & Fischer, C. F. (1993) · Physical Review A · doi:10.1103/physreva.47.3649 · Cited by 524 · see citing works
New exchange-correlation density functionals: The role of the kinetic-energy density
Boese, A. D., & Handy, N. C. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1476309 · Cited by 516 · see citing works
The surface energy of a bounded electron gas
Harris, J., & Jones, R. (1974) · Journal of Physics F Metal Physics · doi:10.1088/0305-4608/4/8/013 · Cited by 485 · see citing works
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
Mardirossian, N., & Head‐Gordon, M. (2016) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6b00637 · Cited by 482 · see citing works
Self-citation
A standard grid for density functional calculations
Gill, P. M. W., Johnson, B. G., & Pople, J. A. (1993) · Chemical Physics Letters · doi:10.1016/0009-2614(93)80125-9 · Cited by 476 · see citing works
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods.
Řezáč, J., & Hobza, P. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct200751e · Cited by 471 · see citing works
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
Řezáč, J., & Hobza, P. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400057w · Cited by 470 · see citing works
Current- and spin-density-functional theory for inhomogeneous electronic systems in strong magnetic fields
Vignale, G., & Rasolt, M. (1988) · Physical review. B, Condensed matter · doi:10.1103/physrevb.37.10685 · Cited by 460 · see citing works
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
Karton, A., Daon, S., & Martin, J. M. L. (2011) · Chemical Physics Letters · doi:10.1016/j.cplett.2011.05.007 · Cited by 451 · see citing works
The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited
Grimme, S., Kruse, H., Goerigk, L., & Erker, G. (2010) · Angewandte Chemie International Edition · doi:10.1002/anie.200905484 · Cited by 435 · see citing works
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
Mardirossian, N., & Head‐Gordon, M. (2015) · The Journal of Chemical Physics · doi:10.1063/1.4907719 · Cited by 433 · see citing works
Self-citation
An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
Peverati, R., & Truhlar, D. G. (2012) · Physical Chemistry Chemical Physics · doi:10.1039/c2cp42025b · Cited by 430 · see citing works
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Goerigk, L., & Grimme, S. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct900489g · Cited by 423 · see citing works
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Zhao, Y., Lynch, B. J., & Truhlar, D. G. (2004) · Physical Chemistry Chemical Physics · doi:10.1039/b416937a · Cited by 420 · see citing works
Spin‐component‐scaled double hybrids: An extensive search for the best fifth‐rung functionals blending DFT and perturbation theory
Kozuch, S., & Martin, J. M. L. (2013) · Journal of Computational Chemistry · doi:10.1002/jcc.23391 · Cited by 416 · see citing works
The van der Waals potentials between all the rare gas atoms from He to Rn
Tang, K. T., & Toennies, J. P. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1543944 · Cited by 410 · see citing works
Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters
Bryantsev, V. S., Diallo, M. S., van Duin, A. C. T., & Goddard, W. A. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800549f · Cited by 403 · see citing works
Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems
Herman, F., Dyke, J. P. V., & Ortenburger, I. B. (1969) · Physical Review Letters · doi:10.1103/physrevlett.22.807 · Cited by 402 · see citing works
Double‐hybrid density functionals
Goerigk, L., & Grimme, S. (2014) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1193 · Cited by 395 · see citing works
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S
Sherrill, C. D., Takatani, T., & Hohenstein, E. G. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp9034375 · Cited by 388 · see citing works
Local hybrid functionals
Jaramillo, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1528936 · Cited by 374 · see citing works
Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer
Hohenstein, E. G., & Sherrill, C. D. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp809062x · Cited by 372 · see citing works
Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals
Wheeler, S. E., & Houk, K. N. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct900639j · Cited by 360 · see citing works
New generalized gradient approximation functionals
Boese, A. D., Doltsinis, N. L., Handy, N. C., & Sprik, M. (2000) · The Journal of Chemical Physics · doi:10.1063/1.480732 · Cited by 359 · see citing works
Basis set convergence of the coupled-cluster correction, $\delta _{\text{MP2}}^{\text{CCSD(T)}}$δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
Marshall, M. S., Burns, L. A., & Sherrill, C. D. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3659142 · Cited by 351 · see citing works
A new inhomogeneity parameter in density-functional theory
Becke, A. D. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476722 · Cited by 349 · see citing works
Adiabatic-connection approach to Kohn-Sham theory
Harris, J. (1984) · Physical Review A · doi:10.1103/physreva.29.1648 · Cited by 348 · see citing works
Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
Peverati, R., & Truhlar, D. G. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct3002656 · Cited by 345 · see citing works
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
Temelso, B., Archer, K. A., & Shields, G. C. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp2069489 · Cited by 337 · see citing works
Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods
Zhao, Y., & Truhlar, D. G. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800386d · Cited by 337 · see citing works
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
Řezáč, J., Riley, K. E., & Hobza, P. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300647k · Cited by 325 · see citing works
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
Murray, É., Lee, K., & Langreth, D. C. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct900365q · Cited by 323 · see citing works
On the surface energy of a bounded electron gas
Harris, J., & Jones, R. (1974) · Physics Letters A · doi:10.1016/0375-9601(74)90938-4 · Cited by 313 · see citing works
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
Gagliardi, L., Truhlar, D. G., Manni, G. L., Carlson, R. K., Hoyer, C. E., & Bao, J. L. (2016) · Accounts of Chemical Research · doi:10.1021/acs.accounts.6b00471 · Cited by 309 · see citing works
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
Peverati, R., & Truhlar, D. G. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3663871 · Cited by 305 · see citing works
Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets
Jain, R., Bally, T., & Rablen, P. R. (2009) · The Journal of Organic Chemistry · doi:10.1021/jo900482q · Cited by 303 · see citing works
On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors
Bauzá, A., Alkorta, I., Frontera, A., & Elguero, J. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400818v · Cited by 295 · see citing works
Hartree–Fock exchange energy of an inhomogeneous electron gas
Becke, A. D. (1983) · International Journal of Quantum Chemistry · doi:10.1002/qua.560230605 · Cited by 287 · see citing works
Generalized gradient approximation model exchange holes for range-separated hybrids
Henderson, T. M., Janesko, B. G., & Scuseria, G. E. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2921797 · Cited by 283 · see citing works
A new one-parameter progressive Colle–Salvetti-type correlation functional
Tsuneda, T., Suzumura, T., & Hirao, K. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479012 · Cited by 282 · see citing works
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
Zhao, Y., & Truhlar, D. G. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2912068 · Cited by 282 · see citing works
Real-space post-Hartree–Fock correlation models
Becke, A. D. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1844493 · Cited by 279 · see citing works
Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
Hujo, W., & Grimme, S. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200644w · Cited by 273 · see citing works
The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations
Keal, T. W., & Tozer, D. J. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1590634 · Cited by 266 · see citing works
Orbital-free kinetic-energy density functionals with a density-dependent kernel
Wang, Y. A., Govind, N., & Carter, E. A. (1999) · Physical review. B, Condensed matter · doi:10.1103/physrevb.60.16350 · Cited by 261 · see citing works
Correlation energies in the spin-density functional formalism
Stoll, H., Golka, E., & Preu�, H. (1980) · Theoretical Chemistry Accounts · doi:10.1007/bf00551408 · Cited by 258 · see citing works
Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
Perdew, J. P., Staroverov, V. N., Tao, J., & Scuseria, G. E. (2008) · Physical Review A · doi:10.1103/physreva.78.052513 · Cited by 258 · see citing works
Atomic orbital basis sets
Jensen, F. (2012) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1123 · Cited by 256 · see citing works
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?
Lundberg, M., & Siegbahn, P. E. M. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1926277 · Cited by 254 · see citing works
Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries
Řezáč, J., Riley, K. E., & Hobza, P. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200523a · Cited by 247 · see citing works
A semiempirical generalized gradient approximation exchange-correlation functional
Keal, T. W., & Tozer, D. J. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1784777 · Cited by 232 · see citing works
Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics
Zheng, J., Zhao, Y., & Truhlar, D. G. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct600281g · Cited by 227 · see citing works
Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
Peverati, R., Zhao, Y., & Truhlar, D. G. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz200616w · Cited by 220 · see citing works
Density Functional Theory and Hydrogen Bonds: Are We There Yet?
Boese, A. D. (2015) · ChemPhysChem · doi:10.1002/cphc.201402786 · Cited by 215 · see citing works
An investigation of the performance of a hybrid of Hartree-Fock and density functional theory
Gill, P. M. W., Johnson, B. G., Pople, J. A., & Frisch, M. J. (1992) · International Journal of Quantum Chemistry · doi:10.1002/qua.560440828 · Cited by 214 · see citing works
Communication: Self-interaction correction with unitary invariance in density functional theory
Pederson, M. R., Ruzsinszky, A., & Perdew, J. P. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4869581 · Cited by 208 · see citing works
High-level ab initio calculations for the four low-lying families of minima of (H2O)20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials
Fanourgakis, G. S., Aprà, E., & Xantheas, S. S. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1767519 · Cited by 207 · see citing works
Coulomb-attenuated exchange energy density functionals
Gill, P. M. W., Adamson, R. D., & Pople, J. A. (1996) · Molecular Physics · doi:10.1080/00268979609484488 · Cited by 198 · see citing works
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
Sun, J., Haunschild, R., Xiao, B., Bulik, I. W., Scuseria, G. E., & Perdew, J. P. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4789414 · Cited by 198 · see citing works
Performance of Ab Initio and Density Functional Methods for Conformational Equilibria of C n H 2 n +2 Alkane Isomers ( n = 4−8)
Gruzman, D., Karton, A., & Martin, J. M. L. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp903640h · Cited by 188 · see citing works
Optimized statistical exchange parameters ? for atoms with higherZ
Schwarz, K. (1974) · Theoretical Chemistry Accounts · doi:10.1007/bf00578419 · Cited by 184 · see citing works
Density functionals for static, dynamical, and strong correlation
Becke, A. D. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4790598 · Cited by 180 · see citing works
Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
Brandenburg, J. G., Bates, J. E., Sun, J., & Perdew, J. P. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.94.115144 · Cited by 179 · see citing works
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H 2 O) 16 and (H 2 O) 17 : A New Global Minimum for (H 2 O) 16
Yoo, S., Aprà, E., Zeng, X. C., & Xantheas, S. S. (2010) · The Journal of Physical Chemistry Letters · doi:10.1021/jz101245s · Cited by 178 · see citing works
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
Hui, K., & Chai, J. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4940734 · Cited by 175 · see citing works
Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
Steinmann, S. N., Piemontesi, C., Delachat, A., & Corminbœuf, C. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct200930x · Cited by 175 · see citing works
Simulation of delocalized exchange by local density functionals
Becke, A. D. (2000) · The Journal of Chemical Physics · doi:10.1063/1.480951 · Cited by 174 · see citing works
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
Johnson, E. R., Becke, A. D., Sherrill, C. D., & DiLabio, G. A. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3177061 · Cited by 174 · see citing works
Reformulation of the D3(Becke–Johnson) Dispersion Correction without Resorting to Higher than C 6 Dispersion Coefficients
Schröder, H., Creon, A., & Schwabe, T. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00400 · Cited by 170 · see citing works
Hybrid Density Functional Methods Empirically Optimized for the Computation of 13 C and 1 H Chemical Shifts in Chloroform Solution
Wiitala, K. W., Hoye, T. R., & Cramer, C. J. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct6001016 · Cited by 162 · see citing works
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
Perdew, J. P., & Constantin, L. A. (2007) · Physical Review B · doi:10.1103/physrevb.75.155109 · Cited by 158 · see citing works
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
Keal, T. W., & Tozer, D. J. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2061227 · Cited by 154 · see citing works
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
Sun, J., Xiao, B., & Ruzsinszky, A. (2012) · The Journal of Chemical Physics · doi:10.1063/1.4742312 · Cited by 152 · see citing works
Standard grids for high‐precision integration of modern density functionals: SG‐2 and SG‐3
Dasgupta, S., & Herbert, J. M. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24761 · Cited by 151 · see citing works
Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
Witte, J., Goldey, M. B., Neaton, J. B., & Head‐Gordon, M. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct501050s · Cited by 148 · see citing works
Self-citation
Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n = 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria
Karton, A., Gruzman, D., & Martin, J. M. L. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp904369h · Cited by 148 · see citing works
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS‐QB3 composite method and their consequences in DFT benchmark studies
Karton, A., & Goerigk, L. (2015) · Journal of Computational Chemistry · doi:10.1002/jcc.23837 · Cited by 147 · see citing works
mBEEF: An accurate semi-local Bayesian error estimation density functional
Wellendorff, J., Lundgaard, K. T., Jacobsen, K. W., & Bligaard, T. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4870397 · Cited by 145 · see citing works
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes
Faver, J. C., Benson, M. L., He, X. D., Roberts, B. P., Wang, B., Marshall, M. S., Kennedy, M. R., Sherrill, C. D., & Merz, K. M. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct100563b · Cited by 141 · see citing works
Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry
Tao, J., & Mo, Y. (2016) · Physical Review Letters · doi:10.1103/physrevlett.117.073001 · Cited by 138 · see citing works
Semilocal density functional obeying a strongly tightened bound for exchange
Sun, J., Perdew, J. P., & Ruzsinszky, A. (2015) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1423145112 · Cited by 134 · see citing works
Conformers of Gaseous Cysteine
Wilke, J. J., Lind, M. C., Schaefer, H. F., Császár, A. G., & Allen, W. D. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct900005c · Cited by 131 · see citing works
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
Yu, H. S., Zhang, W., Verma, P., He, X. D., & Truhlar, D. G. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp01425e · Cited by 130 · see citing works
Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
Lao, K. U., Schäffer, R., Jansen, G., & Herbert, J. M. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct5010593 · Cited by 126 · see citing works
Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works
Fang, Z., Vasiliu, M., Peterson, K. A., & Dixon, D. A. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6b00971 · Cited by 126 · see citing works
Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3 d Transition Metals?
Xu, X., Zhang, W., Tang, M., & Truhlar, D. G. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00081 · Cited by 123 · see citing works
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
Lao, K. U., & Herbert, J. M. (2014) · The Journal of Physical Chemistry A · doi:10.1021/jp5098603 · Cited by 122 · see citing works
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
Kesharwani, M. K., Karton, A., & Martin, J. M. L. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b01066 · Cited by 120 · see citing works
Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error
Otero‐de‐la‐Roza, A., Johnson, E. R., & DiLabio, G. A. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct500899h · Cited by 120 · see citing works
Performance of spin-component-scaled Møller–Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions
Takatani, T., & Sherrill, C. D. (2007) · Physical Chemistry Chemical Physics · doi:10.1039/b709669k · Cited by 119 · see citing works
Strong Correlation in Kohn-Sham Density Functional Theory
Malet, F., & Gori‐Giorgi, P. (2012) · Physical Review Letters · doi:10.1103/physrevlett.109.246402 · Cited by 115 · see citing works

Flagged first, then by citations

1 of the 258 references couldn’t be matched to a known paper.

Sorted by citations

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Goerigk, L., Hansen, A., Bauer, C. A., Ehrlich, S., Najibi, A., & Grimme, S. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp04913g · Cited by 1,898 · see citing works
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Epifanovsky, E., Gilbert, A. T. B., Feng, X., Lee, J., Mao, Y., Mardirossian, N., Pokhilko, P., White, A. F., Coons, M. P., Dempwolff, A. L., et al. (2021) · The Journal of Chemical Physics · doi:10.1063/5.0055522 · Cited by 1,338 · see citing works
Self-citation
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Bursch, M., Mewes, J., Hansen, A., & Grimme, S. (2022) · Angewandte Chemie International Edition · doi:10.1002/anie.202205735 · Cited by 932 · see citing works
Recent developments in libxc — A comprehensive library of functionals for density functional theory
Lehtola, S., Steigemann, C., Oliveira, M. J. T., & Marques, M. A. L. (2017) · SoftwareX · doi:10.1016/j.softx.2017.11.002 · Cited by 883 · see citing works
Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking
Liu, Z., Lu, T., & Chen, Q. (2020) · Carbon · doi:10.1016/j.carbon.2020.09.048 · Cited by 823 · see citing works
B97-3c: A revised low-cost variant of the B97-D density functional method
Brandenburg, J. G., Bannwarth, C., Hansen, A., & Grimme, S. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5012601 · Cited by 776 · see citing works
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
Smith, J. S., Nebgen, B. T., Zubatyuk, R. I., Lubbers, N., Devereux, C., Barros, K. M., Tretiak, S., Isayev, O., & Roitberg, A. E. (2019) · Nature Communications · doi:10.1038/s41467-019-10827-4 · Cited by 661 · see citing works
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Santra, G., Sylvetsky, N., & Martin, J. M. L. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b03157 · Cited by 520 · see citing works
Computational Methods in Heterogeneous Catalysis
Chen, B. W. J., Xu, L., & Mavrikakis, M. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01060 · Cited by 451 · see citing works
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
Nelson, T., White, A. J., Bjorgaard, J. A., Sifain, A. E., Zhang, Y., Nebgen, B. T., Fernández-Alberti, S., Mozyrsky, D., Roitberg, A. E., & Tretiak, S. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00447 · Cited by 435 · see citing works
Density Functional Theory for Electrocatalysis
Liao, X., Lu, R., Xia, L., Liu, Q., Wang, H., Zhao, K., Wang, Z., & Zhao, Y. (2021) · Energy & environment materials · doi:10.1002/eem2.12204 · Cited by 430 · see citing works
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Vogiatzis, K. D., Polynski, M. V., Kirkland, J. K., Townsend, J., Hashemi, A., Liu, C., & Pidko, E. A. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00361 · Cited by 428 · see citing works
Molecular Dynamics Simulations of Membrane Permeability
Venable, R. M., Krämer, A., & Pastor, R. W. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00486 · Cited by 391 · see citing works
Chemical Bonding and Bonding Models of Main-Group Compounds
Zhao, L., Pan, S., Holzmann, N., Schwerdtfeger, P., & Frenking, G. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00722 · Cited by 376 · see citing works
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B. G., Maschio, L., Daga, L. E., Cossard, A., et al. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 376 · see citing works
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Bursch, M., Mewes, J., Hansen, A., & Grimme, S. (2022) · Angewandte Chemie · doi:10.1002/ange.202205735 · Cited by 325 · see citing works
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches
Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320 · see citing works
An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage
Allendorf, M. D., Hulvey, Z., Gennett, T., Ahmed, A., Autrey, T. S., Camp, J. S., Cho, E. S., Furukawa, H., Harańczyk, M., Head‐Gordon, M., et al. (2018) · Energy & Environmental Science · doi:10.1039/c8ee01085d · Cited by 309 · see citing works
Self-citation
Even More Efficient Quantum Computations of Chemistry Through Tensor Hypercontraction
Lee, J., Berry, D. W., Gidney, C., Huggins, W. J., McClean, J. R., Wiebe, N., & Babbush, R. (2021) · PRX Quantum · doi:10.1103/prxquantum.2.030305 · Cited by 304 · see citing works
Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
Liakos, D. G., Guo, Y., & Neese, F. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b05734 · Cited by 304 · see citing works
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Teale, A. M., Helgaker, T. U., Andreas Savin, B., Adamo, C., Aradi, B., Arbuznikov, A. V., Ayers, P. W., Baerends, E. J., Barone, V., Calaminici, P., et al. (2022) · Physical Chemistry Chemical Physics · doi:10.1039/d2cp02827a · Cited by 294 · see citing works
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
Hait, D., & Head‐Gordon, M. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b01252 · Cited by 291 · see citing works
Self-citation
Comment on “18 and 12 – Member carbon rings (cyclo[n]carbons) – A density functional study”
Lu, T., Liu, Z., & Chen, Q. (2021) · Materials Science and Engineering B · doi:10.1016/j.mseb.2021.115425 · Cited by 278 · see citing works
Electronic Structure
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 272 · see citing works
Quantum computing enhanced computational catalysis
von Burg, V., Low, G. H., Häner, T., Steiger, D. S., Reiher, M., Roetteler, M., & Troyer, M. (2021) · Physical Review Research · doi:10.1103/physrevresearch.3.033055 · Cited by 259 · see citing works
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 251 · see citing works
Classical dynamical density functional theory: from fundamentals to applications
Vrugt, M. T., Löwen, H., & Wittkowski, R. (2020) · Advances In Physics · doi:10.1080/00018732.2020.1854965 · Cited by 247 · see citing works
Computational chemistry for water-splitting electrocatalysis
Miao, L., Jia, W., Cao, X., & Jiao, L. (2024) · Chemical Society Reviews · doi:10.1039/d2cs01068b · Cited by 241 · see citing works
Machine Learning Interatomic Potentials and Long-Range Physics
Anstine, D. M., & Isayev, O. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.2c06778 · Cited by 237 · see citing works
Completing density functional theory by machine learning hidden messages from molecules
Nagai, R., Akashi, R., & Sugino, O. (2020) · npj Computational Materials · doi:10.1038/s41524-020-0310-0 · Cited by 236 · see citing works
Computational optimization of electric fields for better catalysis design
Welborn, V. V., Pestana, L. R., & Head-Gordon, T. L. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0109-2 · Cited by 230 · see citing works
Machine learning accurate exchange and correlation functionals of the electronic density
Dick, S., & Fernández-Serra, M. (2020) · Nature Communications · doi:10.1038/s41467-020-17265-7 · Cited by 217 · see citing works
Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal–Organic Framework
Jaramillo, D. E., Jiang, H. Z. H., Evans, H. A., Chakraborty, R., Furukawa, H., Brown, C. M., Head‐Gordon, M., & Long, J. R. (2021) · Journal of the American Chemical Society · doi:10.1021/jacs.1c01883 · Cited by 213 · see citing works
Self-citation
Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT
Martin, J. M. L., & Santra, G. (2019) · Israel Journal of Chemistry · doi:10.1002/ijch.201900114 · Cited by 209 · see citing works
Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models
Vargas–Hernández, R. A. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.0c01375 · Cited by 208 · see citing works
Orbital Optimized Density Functional Theory for Electronic Excited States
Hait, D., & Head‐Gordon, M. (2021) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.1c00744 · Cited by 208 · see citing works
Self-citation
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
Mardirossian, N., & Head‐Gordon, M. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5025226 · Cited by 206 · see citing works
Self-citation
Delocalization error: The greatest outstanding challenge in density‐functional theory
Bryenton, K. R., Adeleke, A. A., Dale, S. G., & Johnson, E. R. (2022) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1631 · Cited by 205 · see citing works
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
Eastman, P. K., Behara, P. K., Dotson, D., Galvelis, R., Herr, J. E., Horton, J. T., Mao, Y., Chodera, J. D., Pritchard, B. P., Wang, Y., et al. (2023) · Scientific Data · doi:10.1038/s41597-022-01882-6 · Cited by 205 · see citing works
DFT ‐D4 counterparts of leading meta‐ generalized‐gradient approximation and hybrid density functionals for energetics and geometries
Najibi, A., & Goerigk, L. (2020) · Journal of Computational Chemistry · doi:10.1002/jcc.26411 · Cited by 197 · see citing works
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
Tubman, N. M., Freeman, C. D., Levine, D. S., Hait, D., Head‐Gordon, M., & Whaley, K. B. (2020) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00536 · Cited by 192 · see citing works
Self-citation
Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory
Hait, D., & Head‐Gordon, M. (2020) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b01127 · Cited by 186 · see citing works
Self-citation
Roadmap on Machine learning in electronic structure
Kulik, H. J., Hammerschmidt, T., Schmidt, J., Botti, S., Marques, M. A. L., Boley, M., Scheffler, M., Todorović, M., Rinke, P., Oses, C., et al. (2022) · Electronic Structure · doi:10.1088/2516-1075/ac572f · Cited by 183 · see citing works
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four
Liang, J., Feng, X., Hait, D., & Head‐Gordon, M. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00160 · Cited by 175 · see citing works
Self-citation
Replacing hybrid density functional theory: motivation and recent advances
Janesko, B. G. (2021) · Chemical Society Reviews · doi:10.1039/d0cs01074j · Cited by 174 · see citing works
ω B97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double- ζ basis set
Müller, M., Hansen, A., & Grimme, S. (2022) · The Journal of Chemical Physics · doi:10.1063/5.0133026 · Cited by 174 · see citing works
Understanding and Quantifying London Dispersion Effects in Organometallic Complexes
Bursch, M., Caldeweyher, E., Hansen, A., Neugebauer, H., Ehlert, S., & Grimme, S. (2018) · Accounts of Chemical Research · doi:10.1021/acs.accounts.8b00505 · Cited by 170 · see citing works
Computational thermodynamics and its applications
Liu, Z. (2020) · Acta Materialia · doi:10.1016/j.actamat.2020.08.008 · Cited by 170 · see citing works
Kohn-Sham Equations as Regularizer: Building Prior Knowledge into Machine-Learned Physics
Li, L., Hoyer, S., Pederson, R. D., Sun, R., Cubuk, E. D., Riley, P., & Burke, K. (2021) · Physical Review Letters · doi:10.1103/physrevlett.126.036401 · Cited by 170 · see citing works
Deep Learning of Activation Energies
Grambow, C. A., Pattanaik, L., & Green, W. H. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c00500 · Cited by 168 · see citing works
QUESTDB : A database of highly accurate excitation energies for the electronic structure community
Véril, M., Scemama, A., Caffarel, M., Lipparini, F., Boggio‐Pasqua, M., Jacquemin, D., & Loos, P. (2021) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1517 · Cited by 166 · see citing works
Extending machine learning beyond interatomic potentials for predicting molecular properties
Fedik, N. S., Zubatyuk, R. I., Kulichenko, M., Lubbers, N., Smith, J. S., Nebgen, B. T., Messerly, R. A., Li, Y. W., Boldyrev, A. I., Barros, K. M., et al. (2022) · Nature Reviews Chemistry · doi:10.1038/s41570-022-00416-3 · Cited by 166 · see citing works
Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores
Shao, Y., Mei, Y., Sundholm, D., & Kaila, V. R. I. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00823 · Cited by 165 · see citing works
Photochromic dye-sensitized solar cells with light-driven adjustable optical transmission and power conversion efficiency
Huaulmé, Q., Mwalukuku, V. M., Joly, D., Liotier, J., Kervella, Y., Maldivi, P., Narbey, S., Oswald, F., Riquelme, A. J., Anta, J. A., et al. (2020) · Nature Energy · doi:10.1038/s41560-020-0624-7 · Cited by 165 · see citing works
Fantasy versus reality in fragment-based quantum chemistry
Herbert, J. M. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5126216 · Cited by 161 · see citing works
Mechanism and Kinetics of Propane Dehydrogenation and Cracking over Ga/H-MFI Prepared via Vapor-Phase Exchange of H-MFI with GaCl3
Phadke, N. M., Mansoor, E., Bondil, M., Head‐Gordon, M., & Bell, A. T. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b11443 · Cited by 160 · see citing works
Self-citation
Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network
Rathi, P. C., Ludlow, R. F., & Verdonk, M. L. (2019) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.9b01129 · Cited by 159 · see citing works
Hubbard <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> parameters for transition metals from first principles
Tesch, R., & Kowalski, P. M. (2022) · Physical Review B · doi:10.1103/physrevb.105.195153 · Cited by 158 · see citing works
The ONETEP linear-scaling density functional theory program
Prentice, J. C. A., Aarons, J., Womack, J. C., Allen, A. E. A., Ανδρινόπουλος, Λ., Anton, L., Bell, R. A., Bhandari, A., Bramley, G. A., Charlton, R. J., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0004445 · Cited by 157 · see citing works
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
Grambow, C. A., Pattanaik, L., & Green, W. H. (2020) · Scientific Data · doi:10.1038/s41597-020-0460-4 · Cited by 155 · see citing works
A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User*
Goerigk, L., & Mehta, N. (2019) · Australian Journal of Chemistry · doi:10.1071/ch19023 · Cited by 152 · see citing works
Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?
Mehta, N., Casanova‐Páez, M., & Goerigk, L. (2018) · Physical Chemistry Chemical Physics · doi:10.1039/c8cp03852j · Cited by 151 · see citing works
The Nature and Catalytic Function of Cation Sites in Zeolites: a Computational Perspective
Li, G., & Pidko, E. A. (2018) · ChemCatChem · doi:10.1002/cctc.201801493 · Cited by 150 · see citing works
Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry
Chan, B., Gill, P. M. W., & Kimura, M. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00239 · Cited by 149 · see citing works
Current progress of Pt-based ORR electrocatalysts for PEMFCs: An integrated view combining theory and experiment
Cruz‐Martínez, H., Rojas-Chávez, H., Matadamas-Ortíz, P. T., Ortiz-Herrera, J. C., López-Chávez, E., Solorza‐Feria, O., & Medina, D. I. (2021) · Materials Today Physics · doi:10.1016/j.mtphys.2021.100406 · Cited by 148 · see citing works
Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?
Mester, D., & Kállay, M. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.1c01307 · Cited by 148 · see citing works
Enantioselective Copper-Catalyzed Alkynylation of Benzylic C–H Bonds via Radical Relay
Fu, L., Zhang, Z., Chen, P., Lin, Z., & Liu, G. (2020) · Journal of the American Chemical Society · doi:10.1021/jacs.0c05373 · Cited by 146 · see citing works
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
Hait, D., & Head‐Gordon, M. (2018) · Physical Chemistry Chemical Physics · doi:10.1039/c8cp03569e · Cited by 144 · see citing works
Self-citation
CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method
Levine, D. S., Hait, D., Tubman, N. M., Lehtola, S., Whaley, K. B., & Head‐Gordon, M. (2020) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b01255 · Cited by 142 · see citing works
Self-citation
Chemical reaction networks and opportunities for machine learning
Wen, M., Spotte‐Smith, E. W. C., Blau, S. M., McDermott, M. J., Krishnapriyan, A. S., & Persson, K. A. (2023) · Nature Computational Science · doi:10.1038/s43588-022-00369-z · Cited by 140 · see citing works
Electron density learning of non-covalent systems
Fabrizio, A., Grisafi, A., Meyer, B., Ceriotti, M., & Corminbœuf, C. (2019) · Chemical Science · doi:10.1039/c9sc02696g · Cited by 138 · see citing works
Advances in Density-Functional Calculations for Materials Modeling
Maurer, R. J., Freysoldt, C., Reilly, A. M., Brandenburg, J. G., Hofmann, O. T., Björkman, T., Lebègue∥, S., & Tkatchenko, A. (2019) · Annual Review of Materials Research · doi:10.1146/annurev-matsci-070218-010143 · Cited by 137 · see citing works
Density-functional tight-binding: basic concepts and applications to molecules and clusters
Spiegelman, F., Tarrat, N., Cuny, J., Dontot, L., Posenitskiy, E., Martí, C., Simon, A., & Rapacioli, M. (2020) · Advances in Physics X · doi:10.1080/23746149.2019.1710252 · Cited by 134 · see citing works
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions
Maurer, L. R., Bursch, M., Grimme, S., & Hansen, A. (2021) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.1c00659 · Cited by 134 · see citing works
From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis
Mao, Y., Loipersberger, M., Horn, P. R., Das, A. K., Demerdash, O., Levine, D. S., Veccham, S. P., Head-Gordon, T. L., & Head‐Gordon, M. (2021) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-090419-115149 · Cited by 133 · see citing works
Self-citation
Evaluation of Gloriosa superba seeds extract as corrosion inhibition for low carbon steel in sulfuric acidic medium: A combined experimental and computational studies
Haldhar, R., Prasad, D., Bahadur, I., Dagdag, O., & Бериша, А. (2020) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2020.114958 · Cited by 129 · see citing works
Cyclo[18]carbon: the smallest all-carbon electron acceptor
Stasyuk, A. J., Stasyuk, O. A., Solà, M., & Voityuk, A. A. (2020) · Chemical Communications · doi:10.1039/c9cc08399e · Cited by 128 · see citing works
Understanding non-covalent interactions in larger molecular complexes from first principles
Al-Hamdani, Y. S., & Tkatchenko, A. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5075487 · Cited by 127 · see citing works
Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r2SCAN+rVV10
Ning, J., Kothakonda, M., Furness, J. W., Kaplan, A. D., Ehlert, S., Brandenburg, J. G., Perdew, J. P., & Sun, J. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.106.075422 · Cited by 127 · see citing works
Progress and challenges in understanding of photoluminescence properties of carbon dots based on theoretical computations
Langer, M., Paloncýová, M., Medveď, M., Pykal, M., Nachtigallová, D., Shi, B., Aquino, A. J. A., Lischka, H., & Otyepka, M. (2020) · Applied Materials Today · doi:10.1016/j.apmt.2020.100924 · Cited by 126 · see citing works
Electrocatalysis Goes Nuts
Akbashev, A. R. (2022) · ACS Catalysis · doi:10.1021/acscatal.2c00123 · Cited by 125 · see citing works
Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
Lee, J., & Head‐Gordon, M. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00731 · Cited by 124 · see citing works
Self-citation
The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations
Morgante, P., & Peverati, R. (2020) · International Journal of Quantum Chemistry · doi:10.1002/qua.26332 · Cited by 123 · see citing works
Artificial intelligence for science in quantum, atomistic, and continuum systems
Zhang, X., Wang, L., Helwig, J., Luo, Y., Fu, C., Xie, Y., Liu, M., Lin, Y., Zhao, X., Yan, K., et al. (2025) · Foundations and Trends® in Machine Learning · doi:10.1561/2200000115 · Cited by 123 · see citing works
Influence of functional groups on low-temperature combustion chemistry of biofuels
Rotavera, B. M., & Taatjes, C. A. (2021) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2021.100925 · Cited by 122 · see citing works
Improving Results by Improving Densities: Density-Corrected Density Functional Theory
Sim, E., Song, S., Vuckovic, S., & Burke, K. (2022) · Journal of the American Chemical Society · doi:10.1021/jacs.1c11506 · Cited by 122 · see citing works
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number
Hait, D., & Head‐Gordon, M. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.8b02417 · Cited by 119 · see citing works
Self-citation
Realistic phase diagram of water from “first principles” data-driven quantum simulations
Bore, S. L., & Paesani, F. (2023) · Nature Communications · doi:10.1038/s41467-023-38855-1 · Cited by 119 · see citing works
Applications of density functional theory in COVID-19 drug modeling
Ye, N., Yang, Z., & Liu, Y. (2021) · Drug Discovery Today · doi:10.1016/j.drudis.2021.12.017 · Cited by 116 · see citing works
Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI
Mansoor, E., Head‐Gordon, M., & Bell, A. T. (2018) · ACS Catalysis · doi:10.1021/acscatal.7b04295 · Cited by 113 · see citing works
Self-citation
Ferrihydrite interaction with silicate and competing oxyanions: Geometry and Hydrogen bonding of surface species
Hiemstra, T. (2018) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2018.07.017 · Cited by 112 · see citing works
Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians
Williams, K. T., Yao, Y., Li, J., Chen, L., Shi, H., Motta, M., Niu, C., Ray, U., Guo, S., Anderson, R., et al. (2020) · Physical Review X · doi:10.1103/physrevx.10.011041 · Cited by 110 · see citing works
Epoxy coating as effective anti-corrosive polymeric material for aluminum alloys: Formulation, electrochemical and computational approaches
Dagdag, O., Бериша, А., Mehmeti, V., Haldhar, R., Berdimurodov, E. T., Hamed, O. A., Jodeh, S. W., Lgaz, H., Sherif, E. M., & Ebenso, E. E. (2021) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2021.117886 · Cited by 110 · see citing works
Exact exchange-correlation potentials from ground-state electron densities
Kanungo, B., Zimmerman, P. M., & Gavini, V. (2019) · Nature Communications · doi:10.1038/s41467-019-12467-0 · Cited by 109 · see citing works
Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights
Costa, F. L. P., de Albuquerque, A. C. F., Fiorot, R. G., Lião, L. M., Martorano, L. H., Mota, G. V. D. S., Valverde, A. L., Carneiro, J. W. D. M., & dos Santos, F. M. (2021) · Organic Chemistry Frontiers · doi:10.1039/d1qo00034a · Cited by 107 · see citing works
Quantum chemical descriptors in quantitative structure–activity relationship models and their applications
Wang, L., Ding, J., Pan, L., Cao, D., Jiang, H., & Ding, X. (2021) · Chemometrics and Intelligent Laboratory Systems · doi:10.1016/j.chemolab.2021.104384 · Cited by 107 · see citing works
Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery
Nandy, A., Duan, C., & Kulik, H. J. (2021) · Current Opinion in Chemical Engineering · doi:10.1016/j.coche.2021.100778 · Cited by 103 · see citing works
The Quest for Accurate Liquid Water Properties from First Principles
Pestana, L. R., Maršálek, O., Markland, T. E., & Head-Gordon, T. L. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.8b02400 · Cited by 100 · see citing works
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
Krylov, A. I., Windus, T. L., Barnes, T., Marin‐Rimoldi, E., Nash, J. A., Pritchard, B. P., Smith, D. G. A., Altarawy, D., Saxe, P. W., Clementi, C., et al. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5052551 · Cited by 99 · see citing works
Selective adsorption of arsenic over phosphate by transition metal cross-linked chitosan
Pincus, L. N., Petrović, P. V., Gonzalez, I. S., Stavitski, E., Fishman, Z. S., Rudel, H. E., Anastas, P. T., & Zimmerman, J. B. (2021) · Chemical Engineering Journal · doi:10.1016/j.cej.2021.128582 · Cited by 99 · see citing works

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Goerigk, L., & Grimme, S. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp02984j · Cited by 2,012 · see citing works
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Mardirossian, N., & Head‐Gordon, M. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4952647 · Cited by 1,301 · see citing works
Self-citation
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
Mardirossian, N., & Head‐Gordon, M. (2015) · The Journal of Chemical Physics · doi:10.1063/1.4907719 · Cited by 433 · see citing works
Self-citation
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Peverati, R., & Truhlar, D. G. (2014) · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · doi:10.1098/rsta.2012.0476 · Cited by 743 · see citing works
Designing and assessing density functionals
Mardirossian, N. (2016) · eScholarship (California Digital Library)
Self-citation

Authors: Mardirossian, N., & Head-Gordon, M.
Affiliations: University of California, Berkeley (US)
Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, CA, USA
ORCID: Mardirossian, Narbe
Venue: Molecular Physics
Publisher: Informa UK Limited
Published: 2017-06-21
Volume: 115
Issue: 19
Pages: 2315-2372
ISSN: 0026-8976 (ISSN-L)
1362-3028
DOI: 10.1080/00268976.2017.1333644
OpenAlex: W2639728117
Cited by: 2,307
References: 258
Citations by year: 2026: 269 · 2025: 288 · 2024: 283 · 2023: 288 · 2022: 280 · 2021: 285 · 2020: 297 · 2019: 195 · 2018: 111 · 2017: 8 · 2015: 1
FWCI: 81.94
Type: journal article
Language: en
Open access: hybrid
doi.org
Licence: cc-by-nc-nd
creativecommons.org/licenses/by-nc-nd/4.0/ (vor)
Locations: Molecular Physics (publishedVersion, cc-by-nc-nd)
eScholarship (California Digital Library) (submittedVersion)
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
Funders: Basic Energy Sciences (DE-AC02- 05CH11231)
MURI (W911NF-14-1-0359)
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Chemistry › Organic Chemistry › Chemical Reaction Mechanisms
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords: density functionals, exchange-correlation functionals, functional benchmarking, non-covalent interactions, thermochemistry, reaction barrier height, range-separated hybrid functionals, meta-GGA, self-interaction error, strong correlation effects, Kohn-Sham theory, electronic structure methods

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Abstract

Integrity signals

Claims the paper makes

Claims other papers make about this one

Cites

Cited by

Related

Record

About these checks