The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
Open accessAbstract
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but predicts too-long lattice constants. Recent "GGA's for solids" yield good lattice constants but poor atomization energies of molecules. We show that the construction principle for one of them (restoring the density gradient expansion for exchange over a wide range of densities) can be used to construct a "revised TPSS" meta-GGA with accurate lattice constants, surface energies, and atomization energies for ordinary matter.
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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
Self-citationSelf-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
Cited by
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
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
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 734
Borlido, P., Schmidt, J., Huran, A. W., Tran, F., Marques, M. A. L., & Botti, S. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00360-0 · Cited by 341
Accurate treatment of solids with the HSE screened hybrid
Henderson, T. M., Paier, J., & Scuseria, G. E. (2011) · physica status solidi (b) · doi:10.1002/pssb.201046303 · Cited by 339
Metadata
- Authors
- Perdew, J. P., Ruzsinszky, A., Csonka, G. I., Constantin, L. A., & Sun, J.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2009-07-10
- Volume
- 103
- Issue
- 2
- Pages
- 026403-026403
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2001753500
- Cited by
- 646
- References
- 2
- FWCI
- 16.17
- Type
- journal article
- Language
- en
- Open access
- green
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- Perdew, J. P., Ruzsinszky, A., Csonka, G. I., Constantin, L. A., & Sun, J. (2009). Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry. Physical Review Letters. https://doi.org/10.1103/physrevlett.103.026403
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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