The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Simulation of delocalized exchange by local density functionals
Abstract
Exchange holes in molecules can be delocalized over several centers, thus throwing into question their approximation by local density functionals. This work introduces a simple model which detects delocalization in molecules through a local variable related to kinetic energy density. A local exchange functional is derived that reproduces exact-exchange atomization energies of molecules with relatively low error. This has important implications for the simplification of “hybrid” density-functional theories which contain an exactly computed exchange term.
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Citations
Cites
A 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
Self-citation
Cited by
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
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
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
- 2000-03-01
- Volume
- 112
- Issue
- 9
- Pages
- 4020-4026
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2013692023
- Cited by
- 174
- References
- 1
- FWCI
- 7.59
- Type
- journal article
- Language
- en
- Open access
- closed
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