The use of perturbation theory in density-functional theory
Conference
·
OSTI ID:447537
- Universitaet Muenchen, Garching (Germany)
Perturbation theory with respect to the electron-electron interaction leads to expressions for the exchange and correlation energies and potentials in terms of Kohn-Sham orbitals and Kohn-Sham eigenvalues. An exact {open_quote}exchange-only{close_quote} procedure for solids is introduced. Results for several semiconductors are presented. Perturbation theory expansions for the hardness of molecules and the bad gap of solids are given. Density-functional exchange and correlation energies for excited states are defined and a perturbation theory based Kohn-Sham formalism to treat excited states within density-functional theory is introduced.
- OSTI ID:
- 447537
- Report Number(s):
- CONF-960343-; TRN: 97:005434
- Resource Relation:
- Conference: 2. international congress on theoretical chemical physics, New Orleans, LA (United States), 9-13 Mar 1996; Other Information: PBD: 1996; Related Information: Is Part Of Second international congress on theoretical chemical physics - ICTCP II; PB: 90 p.
- Country of Publication:
- United States
- Language:
- English
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