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A real-space model of nondynamical correlation
Abstract
Local density-functional exchange-correlation approximations perform remarkably well in simulating nondynamical or “left-right” correlation in molecular bonds. Yet, they do so in a haphazard and unintentional way. In this work we carefully examine the nature of left-right correlation in multicenter systems and suggest a new nondynamical correlation model of post-Hartree–Fock style. The conventional approach to nondynamical correlation is based on the mixing of nearly degenerate states in electronic configuration space. Our approach, on the other hand, is based entirely in real space and uses a single determinant only.
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Citations
Cited by
Semiempirical hybrid density functional with perturbative second-order correlation
Grimme, S. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2148954 · Cited by 3,385
Insights into Current Limitations of Density Functional Theory
Cohen, A. J., Mori-Sánchez, P., & Yang, W. (2008) · Science · doi:10.1126/science.1158722 · Cited by 2,527
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
Perdew, J. P., Tao, J., Staroverov, V. N., & Scuseria, G. E. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1665298 · Cited by 567
Metadata
- Authors
- Becke, A. D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-08-08
- Volume
- 119
- Issue
- 6
- Pages
- 2972-2977
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2082524741
- Cited by
- 222
- References
- 0
- FWCI
- 7.80
- Type
- journal article
- Language
- en
- Open access
- closed
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