The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Assessment of a long-range corrected hybrid functional
Abstract
Common approximate exchange-correlation functionals suffer from self-interaction error, and as a result, their corresponding potentials have incorrect asymptotic behavior. The exact asymptote can be imposed by introducing range separation into the exchange component and replacing the long-range portion of the approximate exchange by the Hartree-Fock counterpart. The authors show that this long-range correction works particularly well in combination with the short-range variant of the Perdew-Burke-Ernzerhof (PBE) exchange functional. This long-range-corrected hybrid, here denoted LC-ωPBE, is remarkably accurate for a broad range of molecular properties, such as thermochemistry, barrier heights of chemical reactions, bond lengths, and most notably, description of processes involving long-range charge transfer.
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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-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
CRC Handbook of Chemistry and Physics
(2014) · doi:10.1201/b17118 · Cited by 57,706
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
Cited by
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
Laurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Nonlocal van der Waals density functional: The simpler the better
Vydrov, O. A., & Van Voorhis, T. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3521275 · Cited by 1,312
Self-citationMardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
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
Metadata
- Authors
- Vydrov, O. A., & Scuseria, G. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-12-21
- Volume
- 125
- Issue
- 23
- Pages
- 234109-234109
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1968241508
- Cited by
- 1,783
- References
- 4
- FWCI
- 25.13
- Type
- journal article
- Language
- en
- Open access
- closed
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