The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
A new inhomogeneity parameter in density-functional theory
Abstract
Density-functional exchange–correlation approximations depending on spin densities and their gradients have proven remarkably accurate in recent thermochemical tests [e.g., A. D. Becke, J. Chem. Phys. 107, 8554 (1997)]. With the inherent limitations of first-order gradient corrections now in sight, however, we investigate here a class of inhomogeneity corrections based on a new second-order gradient parameter. The new parameter is logically motivated by previous work on Taylor expanded exchange hole densities, and generates exchange–correlation functionals more accurate than those containing first-order gradients only.
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Citations
Cites
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
Self-citationA new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
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Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Metadata
- Authors
- Becke, A. D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-08-08
- Volume
- 109
- Issue
- 6
- Pages
- 2092-2098
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2030825286
- Cited by
- 349
- References
- 2
- FWCI
- 8.59
- Type
- journal article
- Language
- en
- Open access
- closed
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