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Coulomb-attenuated exchange energy density functionals
Abstract
Exact and local spin density approximation (LSDA) exchange energy density functionals in the Coulomb-attenuated Schrödinger equation (CASE) approximation are constructed. When expressed as asymptotic series in the attenuation parameter ω, their leading terms are identical. If a Gaussian basis set is used, the terms in the exact series (but not the LSDA series) can be evaluated analytically, i.e. without resorting to quadrature on a grid.
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Citations
Cited by
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
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
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Vydrov, O. A., Heyd, J., Krukau, A. V., & Scuseria, G. E. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2244560 · Cited by 989
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Metadata
- Authors
- GILL, P. M. W., ADAMSON, R. D., & POPLE, J. A.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 1996-07
- Volume
- 88
- Issue
- 4
- Pages
- 1005-1009
- ISSN
- 0026-8976 (ISSN-L)
- 1362-3028
- OpenAlex
- W4245167054
- Cited by
- 228
- References
- 0
- FWCI
- 1.20
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Coulomb-attenuated exchange energy density functionals. https://app.cochat.ai/papers/10.1080/00268979609484488
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- GILL, P. M. W., ADAMSON, R. D., & POPLE, J. A. (1996). Coulomb-attenuated exchange energy density functionals. Molecular Physics. https://doi.org/10.1080/00268979609484488
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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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