The DOI matches its Crossref record; 61 of the 61 references it cites were found in a registry or an index.
The GW-Method for Quantum Chemistry Applications: Theory and Implementation
Abstract
The GW-technology corrects the Kohn-Sham (KS) single particle energies and single particle states for artifacts of the exchange-correlation (XC) functional of the underlying density functional theory (DFT) calculation. We present the formalism and implementation of GW adapted for standard quantum chemistry packages. Our implementation is tested using a typical set of molecules. We find that already after the first iteration of the self-consistency cycle, G0W0, the deviations of quasi-particle energies from experimental ionization potentials and electron affinities can be reduced by an order of magnitude against those of KS-DFT using GGA or hybrid functionals. Also, we confirm that even on this level of approximation there is a considerably diminished dependency of the G0W0-results on the XC-functional of the underlying DFT.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
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
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
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Weigend, F., & Ahlrichs, R. (2005) · Physical Chemistry Chemical Physics · doi:10.1039/b508541a · Cited by 30,598
Self-citationAccurate and simple analytic representation of the electron-gas correlation energy
Perdew, J. P., & Wang, Y. (1992) · Physical Review B · doi:10.1103/physrevb.45.13244 · Cited by 25,089
Vosko, S. H., Wilk, L., & Nusair, M. (1980) · Canadian Journal of Physics · doi:10.1139/p80-159 · Cited by 20,768
Accurate Coulomb-fitting basis sets for H to Rn
Weigend, F. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b515623h · Cited by 8,994
Self-citationÜber die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
Koopmans, T. (1934) · Physica · doi:10.1016/s0031-8914(34)90011-2 · Cited by 7,754
Hedin, L. (1965) · Physical Review · doi:10.1103/physrev.139.a796 · Cited by 5,481
A Simplification of the Hartree-Fock Method
Slater, J. C. (1951) · Physical Review · doi:10.1103/physrev.81.385 · Cited by 4,584
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
Hybertsen, M. S., & Louie, S. G. (1986) · Physical Review B · doi:10.1103/physrevb.34.5390 · Cited by 3,963
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
Perdew, J. P., Parr, R. G., Levy, M., & Balduz, J. L. (1982) · Physical Review Letters · doi:10.1103/physrevlett.49.1691 · Cited by 3,019
Ab initio molecular simulations with numeric atom-centered orbitals
Blum, V., Gehrke, R., Hanke, F., Havu, P., Havu, V., Ren, X., Reuter, K., & Scheffler, M. (2009) · Computer Physics Communications · doi:10.1016/j.cpc.2009.06.022 · Cited by 2,919
Auxiliary basis sets to approximate Coulomb potentials
Eichkorn, K., Treutler, O., Öhm, H., Häser, M., & Ahlrichs, R. (1995) · Chemical Physics Letters · doi:10.1016/0009-2614(95)00621-a · Cited by 2,865
Nobel Lecture: Electronic structure of matter—wave functions and density functionals
Kohn, W. (1999) · Reviews of Modern Physics · doi:10.1103/revmodphys.71.1253 · Cited by 2,637
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
Perdew, J. P., & Levy, M. (1983) · Physical Review Letters · doi:10.1103/physrevlett.51.1884 · Cited by 2,566
Time-Dependent Density Functional Response Theory for Molecules
CASIDA, M. E. (1995) · Recent Advances in Computational Chemistry · doi:10.1142/9789812830586_0005 · Cited by 2,293
Bohm, D., & Pines, D. (1953) · Physical Review · doi:10.1103/physrev.92.609 · Cited by 1,911
Aryasetiawan, F., & Gunnarsson, O. (1998) · Reports on Progress in Physics · doi:10.1088/0034-4885/61/3/002 · Cited by 1,816
Quantum mechanics of many-electron systems
Dirac, P. A. M. (1929) · Proceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character · doi:10.1098/rspa.1929.0094 · Cited by 1,778
Exchange-correlation potential with correct asymptotic behavior
van Leeuwen, R., & Baerends, E. J. (1994) · Physical Review A · doi:10.1103/physreva.49.2421 · Cited by 1,477
Pines, D., & Bohm, D. (1952) · Physical Review · doi:10.1103/physrev.85.338 · Cited by 1,423
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
Hybertsen, M. S., & Louie, S. G. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.1418 · Cited by 1,389
yambo: An ab initio tool for excited state calculations
Marini, A., Hogan, C., Grüning, M., & Varsano, D. (2009) · Computer Physics Communications · doi:10.1016/j.cpc.2009.02.003 · Cited by 1,223
Deslippe, J., Samsonidze, G., Strubbe, D. A., Jain, M., Cohen, M. L., & Louie, S. G. (2012) · Computer Physics Communications · doi:10.1016/j.cpc.2011.12.006 · Cited by 991
Quasiparticle Self-ConsistentGWTheory
van Schilfgaarde, M., Kotani, T., & Faleev, S. (2006) · Physical Review Letters · doi:10.1103/physrevlett.96.226402 · Cited by 989
Implementation and performance of the frequency-dependentGWmethod within the PAW framework
Shishkin, M., & Kresse, G. (2006) · Physical Review B · doi:10.1103/physrevb.74.035101 · Cited by 960
Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron
Godby, R. W., Schlüter, M., & Sham, L. J. (1986) · Physical Review Letters · doi:10.1103/physrevlett.56.2415 · Cited by 812
Ren, X., Rinke, P., Blum, V., Wieferink, J., Tkatchenko, A., Sanfilippo, A., Reuter, K., & Scheffler, M. (2012) · New Journal of Physics · doi:10.1088/1367-2630/14/5/053020 · Cited by 739
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
Shishkin, M., Marsman, M., & Kresse, G. (2007) · Physical Review Letters · doi:10.1103/physrevlett.99.246403 · Cited by 734
Über Eigenschaften von Ausbreitungsfunktionen und Renormierungskonstanten quantisierter Felder
Lehmann, H. (1954) · Il Nuovo Cimento · doi:10.1007/bf02783624 · Cited by 709
Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials
Chong, D. P., Gritsenko, O. V., & Baerends, E. J. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1430255 · Cited by 520
Blase, X., Attaccalite, C., & Olevano, V. (2011) · Physical Review B · doi:10.1103/physrevb.83.115103 · Cited by 448
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
Perdew, J. P., & Levy, M. (1997) · Physical Review B · doi:10.1103/physrevb.56.16021 · Cited by 432
Density-functional theory of the band gap
Sham, L. J., & Schlüter, M. (1985) · Physical Review B · doi:10.1103/physrevb.32.3883 · Cited by 421
Kim, Y.-S., Marsman, M., Kresse, G., Tran, F., & Blaha, P. (2010) · Physical Review B · doi:10.1103/physrevb.82.205212 · Cited by 341
Rinke, P., Qteish, A., Neugebauer, J., Freysoldt, C., & Scheffler, M. (2005) · New Journal of Physics · doi:10.1088/1367-2630/7/1/126 · Cited by 300
Fully self-consistent GW calculations for molecules
Rostgaard, C., Jacobsen, K. W., & Thygesen, K. S. (2010) · Physical Review B · doi:10.1103/physrevb.81.085103 · Cited by 282
Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach
Shih, B.-C., Xue, Y., Zhang, P., Cohen, M. L., & Louie, S. G. (2010) · Physical Review Letters · doi:10.1103/physrevlett.105.146401 · Cited by 249
Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures
Huang, P., & Carter, E. A. (2008) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.59.032607.093528 · Cited by 236
ConservingGWscheme for nonequilibrium quantum transport in molecular contacts
Thygesen, K. S., & Rubio, A. (2008) · Physical Review B · doi:10.1103/physrevb.77.115333 · Cited by 233
Efficient implementation of theGWapproximation within the all-electron FLAPW method
Friedrich, C., Blügel, S., & Schindlmayr, A. (2010) · Physical Review B · doi:10.1103/physrevb.81.125102 · Cited by 223
Unified description of ground and excited states of finite systems: The self-consistentGWapproach
Caruso, F., Rinke, P., Ren, X., Scheffler, M., & Rubio, A. (2012) · Physical Review B · doi:10.1103/physrevb.86.081102 · Cited by 216
Tiago, M. L., & Chelikowsky, J. R. (2006) · Physical Review B · doi:10.1103/physrevb.73.205334 · Cited by 204
Thygesen, K. S., & Rubio, A. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.046802 · Cited by 191
High Accuracy Many-Body Calculational Approaches for Excitations in Molecules
Grossman, J. C., Rohlfing, M., Mitas, L., Louie, S. G., & Cohen, M. L. (2001) · Physical Review Letters · doi:10.1103/physrevlett.86.472 · Cited by 189
Band structure of gold from many-body perturbation theory
Rangel, T., Kecik, D., Trevisanutto, P. E., Rignanese, G., Swygenhoven, H. V., & Olevano, V. (2012) · Physical Review B · doi:10.1103/physrevb.86.125125 · Cited by 126
Optimal representation of the polarization propagator for large-scale GW calculations
Umari, P., Stenuit, G., & Stefano Baroni, A. (2009) · Physical Review B · doi:10.1103/physrevb.79.201104 · Cited by 120
An O(N3) implementation of Hedin's GW approximation for molecules
Foerster, D., Koval, P., & Sánchez‐Portal, D. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3624731 · Cited by 111
Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory
Baumeier, B., Andrienko, D., Ma, Y., & Rohlfing, M. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct2008999 · Cited by 98
Ke, S.-H. (2011) · Physical Review B · doi:10.1103/physrevb.84.205415 · Cited by 94
Excitonic Effects and Optical Properties of Passivated CdSe Clusters
del Puerto, M. L., Tiago, M. L., & Chelikowsky, J. R. (2006) · Physical Review Letters · doi:10.1103/physrevlett.97.096401 · Cited by 74
First-principles GW–BSE excitations in organic molecules
Tiago, M. L., & Chelikowsky, J. R. (2005) · Solid State Communications · doi:10.1016/j.ssc.2005.08.012 · Cited by 73
Parameter-Free Quasiparticle Calculations for YH3
van Gelderen, P., Bobbert, P. A., Kelly, P. J., & Brocks, G. (2000) · Physical Review Letters · doi:10.1103/physrevlett.85.2989 · Cited by 69
Tiago, M. L., Idrobo, J. C., Öğüt, S., Jellinek, J., & Chelikowsky, J. R. (2009) · Physical Review B · doi:10.1103/physrevb.79.155419 · Cited by 61
Quantitative molecular orbital energies within a G0W0 approximation
Sharifzadeh, S., Tamblyn, I., Doak, P., Darancet, P., & Neaton, J. B. (2012) · The European Physical Journal B · doi:10.1140/epjb/e2012-30206-0 · Cited by 61
Ab initiomethods for the optical properties of CdSe clusters
del Puerto, M. L., Tiago, M. L., & Chelikowsky, J. R. (2008) · Physical Review B · doi:10.1103/physrevb.77.045404 · Cited by 49
Deleuze, M. S., & Cederbaum, L. S. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472585 · Cited by 47
Life-time of quasiparticle states in metallic clusters from GW theory
Pavlyukh, Y., & Hübner, W. (2004) · Physics Letters A · doi:10.1016/j.physleta.2004.05.025 · Cited by 20
Cited by
Dye chemistry with time-dependent density functional theory
Laurent, A. D., Adamo, C., & Jacquemin, D. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c3cp55336a · Cited by 398
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 253
Metadata
- Authors
- van Setten, M. J., Weigend, F., & Evers, F.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-12-03
- Volume
- 9
- Issue
- 1
- Pages
- 232-246
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2315553524
- Cited by
- 284
- References
- 61
- FWCI
- 5.15
- Type
- journal article
- Language
- en
- Open access
- closed
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
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
