Chemical accuracy for the van der Waals density functional

Generalized Gradient Approximation Made Simple

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Projector augmented-wave method

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From ultrasoft pseudopotentials to the projector augmented-wave method

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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Density-functional exchange-energy approximation with correct asymptotic behavior

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Ab initio molecular dynamics for liquid metals

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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

Perdew, J. P., Burke, K., & Ernzerhof, M. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.1396 · Cited by 14,641 · see citing works

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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

Tkatchenko, A., & Scheffler, M. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.073005 · Cited by 6,286 · 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 and simple density functional for the electronic exchange energy: Generalized gradient approximation

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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

Real-space grid implementation of the projector augmented wave method

Mortensen, J. J., Hansen, L. B., & Jacobsen, K. W. (2005) · Physical Review B · doi:10.1103/physrevb.71.035109 · Cited by 2,050 · 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 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

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

Román‐Pérez, G., & Soler, J. M. (2009) · Physical Review Letters · doi:10.1103/physrevlett.103.096102 · Cited by 1,570 · see citing works

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

Grimme, S., Antony, J., Schwabe, T., & Mück‐Lichtenfeld, C. (2007) · Organic & Biomolecular Chemistry · doi:10.1039/b615319b · Cited by 754 · see citing works

Exchange-hole dipole moment and the dispersion interaction revisited

Becke, A. D., & Johnson, E. R. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2795701 · Cited by 561 · see citing works

A density functional for sparse matter

Langreth, D. C., Lundqvist, B. I., Chakarova-Käck, S. D., Cooper, V. R., Dion, M., Hyldgaard, P., Kelkkanen, A. K., Kleis, J., Kong, L., Li, S., et al. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/8/084203 · Cited by 561 · see citing works

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

von Lilienfeld, O. A., Tavernelli, I., Röthlisberger, U., & Sebastiani, D. (2004) · Physical Review Letters · doi:10.1103/physrevlett.93.153004 · Cited by 524 · see citing works

Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules

Antony, J., & Grimme, S. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b612585a · Cited by 510 · see citing works

Nonlocal van der Waals Density Functional Made Simple

Vydrov, O. A., & Voorhis, T. V. (2009) · Physical Review Letters · doi:10.1103/physrevlett.103.063004 · Cited by 390 · see citing works

On the large-gradient behavior of the density functional exchange energy

Becke, A. D. (1986) · The Journal of Chemical Physics · doi:10.1063/1.451353 · Cited by 378 · 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 accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

Santra, B., Michaelides, A., Fuchs, M., et al. (2008) · The Journal of Chemical Physics · doi:10.1063/1.3012573 · Cited by 242 · see citing works

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

Kannemann, F. O., & Becke, A. D. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800522r · Cited by 170 · see citing works

Linear-scaling self-consistent implementation of the van der Waals density functional

Guļāns, A., Puska, M. J., & Nieminen, R. M. (2009) · Physical Review B · doi:10.1103/physrevb.79.201105 · Cited by 168 · see citing works

Binding energies in benzene dimers: Nonlocal density functional calculations

Puzder, A., Dion, M., & Langreth, D. C. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2189229 · Cited by 153 · see citing works

Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions

Sato, T., Tsuneda, T., & Hirao, K. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2747243 · Cited by 135 · see citing works

Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

Thonhauser, T., Puzder, A., & Langreth, D. C. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2189230 · Cited by 88 · see citing works

Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

Kelkkanen, A. K., Lundqvist, B. I., & Nørskov, J. K. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3193462 · Cited by 66 · see citing works

JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy

Lazić, P., Atodiresei, N., Alaei, M., et al. (2009) · Computer Physics Communications · doi:10.1016/j.cpc.2009.09.016 · Cited by 47 · see citing works

How strong is the bond between water and salt?

Li, B., Michaelides, A., & Scheffler, M. (2008) · Surface Science · doi:10.1016/j.susc.2008.09.039 · Cited by 26 · 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

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

Advanced capabilities for materials modelling with Q <scp>uantum</scp> ESPRESSO

Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/aa8f79 · Cited by 8,361 · see citing works

Van der Waals density functionals applied to solids

Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624 · 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

Random-phase approximation and its applications in computational chemistry and materials science

Ren, X., Rinke, P., Joas, C., & Scheffler, M. (2012) · Journal of Materials Science · doi:10.1007/s10853-012-6570-4 · Cited by 610 · see citing works

The role of ruthenium in improving the kinetics of hydrogen oxidation and evolution reactions of platinum

Zhu, S., Qin, X., Xiao, F., Yang, S., Xu, Y., Tan, Z., Li, J., Yan, J., Chen, Q., Chen, M., et al. (2021) · Nature Catalysis · doi:10.1038/s41929-021-00663-5 · Cited by 436 · see citing works

Ultrahigh-current-density niobium disulfide catalysts for hydrogen evolution

Yang, J., Mohmad, A. R., Wang, Y., Fullon, R., Song, X., Zhao, F., Bozkurt, I., Augustin, M., Santos, E. J. G., Shin, H. S., et al. (2019) · Nature Materials · doi:10.1038/s41563-019-0463-8 · Cited by 401 · see citing works

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

Bankura, A., Karmakar, A., Carnevale, V., Chandra, A., & Klein, M. L. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp506120t · Cited by 166 · see citing works

Gas Separation in Nanoporous Graphene from First Principle Calculations

Ambrosetti, A., & Silvestrelli, P. L. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp504914u · Cited by 68 · see citing works

Understanding Water–Zeolite Interactions: On the Accuracy of Density Functionals

Stanciakova, K., Louwen, J. N., Weckhuysen, B. M., Bulo, R. E., & Göltl, F. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c04270 · Cited by 35 · see citing works

Atomic-layer-deposited SnO ₂ on Pt/C prevents sintering of Pt nanoparticles and affects the reaction chemistry for the electrocatalytic glycerol oxidation reaction

Lee, D., Kim, Y., Han, H., Kim, W. B., Chang, H., Chung, T.-M., Han, J. H., Kim, H. W., & Kim, H. J. (2020) · Journal of Materials Chemistry A · doi:10.1039/d0ta02509g · Cited by 30 · see citing works

CO ₂ on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions

Ehlert, C., Piras, A., & Gryn’ova, G. (2023) · ACS Omega · doi:10.1021/acsomega.3c03251 · Cited by 15 · see citing works

Spent Zinc–Carbon Battery-Derived Carbon Nanoparticles Coupled with Transition Metal Dichalcogenides for Enhanced pH-Universal Hydrogen Evolution Reaction

Phu, T. K. C., Le, N. N., Tran, T. N., Vuong, T. T. T., Nguyen, H.-D., Phung, T. V. B., Le, P.-A., & Nguyen, P. L. (2024) · ACS Applied Energy Materials · doi:10.1021/acsaem.4c01791 · Cited by 10 · see citing works

VASPilot: MCP-facilitated multi-agent intelligence for autonomous VASP simulations

Liu 刘, J. 家., Zhu 朱, T. 天., Ye 叶, C. 财., Fang 方, Z. 忠., Weng 翁, H. 红., & Wu 吴, Q. 泉. (2025) · Chinese Physics B · doi:10.1088/1674-1056/ae0681 · Cited by 7 · see citing works

Van der Waals Forces

Israelachvili, J. N. (2011) · Elsevier eBooks · doi:10.1016/b978-0-12-375182-9.10006-5 · Cited by 34 · see citing works

Theoretical study of some Van der Waals molecules

Kołos, W., Corongiu, G., & Clementi, E. (1980) · International Journal of Quantum Chemistry · doi:10.1002/qua.560170417 · Cited by 34 · see citing works

Van der Waals Forces

Butt, H., & Kappl, M. (2010) · doi:10.1002/9783527629411.ch2 · Cited by 2 · see citing works

Anisotropic van der Waals dispersion forces in polymers: Structural symmetry breaking leads to enhanced conformational search

Galante, M., & Tkatchenko, A. (2023) · Physical Review Research · doi:10.1103/physrevresearch.5.l012028 · Cited by 12 · see citing works

Effect of spatial dispersion on van der Waals interactions between molecules

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