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Adiabatic-connection approach to Kohn-Sham theory
Abstract
The Kohn-Sham method for energy calculation in inhomogeneous electron systems relies on a comparison of functionals describing interacting and noninteracting electrons. An alternate approach draws the link between interacting and noninteracting systems explicitly, via an adiabatic connection of eigenstates. This adiabatic-connection scheme eliminates the "Fermi-statistics" problem and provides partial answers to some other conceptual difficulties that arise when the Kohn-Sham method is applied in practice. In addition, dimensional arguments can be given that justify the use of local-density approximations for exchange and correlation within the adiabatic connection framework. These arguments do not involve a "slowly varying" assumption and are valid for any system, however inhomogeneous.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
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
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
A Chemist's Guide to Density Functional Theory
Koch, W., & Holthausen, M. C. (2001) · Wiley eBooks · doi:10.1002/3527600043 · Cited by 4,880
Becke, A. D. (1996) · The Journal of Chemical Physics · doi:10.1063/1.470829 · Cited by 2,769
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Metadata
- Authors
- Harris, J.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 1984-04-01
- Volume
- 29
- Issue
- 4
- Pages
- 1648-1659
- ISSN
- 0556-2791 (ISSN-L)
- OpenAlex
- W1971755381
- Cited by
- 350
- References
- 1
- FWCI
- 3.43
- Type
- journal article
- Language
- en
- Open access
- closed
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