The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
A novel form for the exchange-correlation energy functional
Abstract
A new approximate form for the exchange-correlation energy functional is developed. The form is based on the density matrix expansion (DME) for the exchange functional [R. M. Koehl, G. K. Odom, and G. E. Scuseria, Mol. Phys. 87, 835 (1996)]. The nonlocal portion of the correlation energy is assumed to have the same general form as that derived for exchange, while the local portion is taken to be that of the uniform electron gas. The resulting formula does not resort to the use of exact-exchange mixing. A Kohn-Sham implementation of this functional is constructed and the parameters within the functional are adjusted to minimize the difference between the theoretical and the experimental data for a large set of atomic and molecular systems. The results are found to compare favorably with existing functionals, even those which include exact-exchange mixing.
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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
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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
Cited by
Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
A Chemist's Guide to Density Functional Theory
Koch, W., & Holthausen, M. C. (2001) · Wiley eBooks · doi:10.1002/3527600043 · Cited by 4,880
An Evaluation of Harmonic Vibrational Frequency Scale Factors
Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Metadata
- Authors
- Van Voorhis, T., & Scuseria, G. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-07-08
- Volume
- 109
- Issue
- 2
- Pages
- 400-410
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2047644723
- Cited by
- 780
- References
- 4
- FWCI
- 12.51
- Type
- journal article
- Language
- en
- Open access
- closed
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- Van Voorhis, T., & Scuseria, G. E. (1998). A novel form for the exchange-correlation energy functional. The Journal of Chemical Physics. https://doi.org/10.1063/1.476577
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