Density-functional LCAO calculations for solids: Comparison between Hartree-Fock and Kohn-Sham structural properties

Conference · Sat Dec 31 00:00:00 EST 1994

OSTI ID:107079

Causa, M ^[1]; Zupan, A ^[2]

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1. Univ. of Torino (Italy)
2. Jozef Stefan Institute, Ljublijana (Slovenia)

The Density-Functional method, with Linear Combination of Atomic Orbitals, has been applied to eight crystals; the lattice equilibrium parameters, and the lattice formation energies have been calculated at the Hartree-Fock level (HF), at the hybrid Hartree-Fock Density-Functional level (DFT/HF), and at the Kohn-Sham Density-Functional level (DFT). The band structures and the electronic charge distributions calculated at the DFT and HF levels are compared.

• OSTI ID: 107079
• Report Number(s): CONF-9402143-; TRN: 95:020943
• Resource Relation: Conference: Atomic, molecular, and condensed matter theory and computational methods, Ponte Vedra Beach, FL (United States), 12-19 Feb 1994; Other Information: PBD: 1994; Related Information: Is Part Of Proceedings of the international symposium on atomic, molecular and condensed matter theory and computational methods; Loewdin, P.O.; Oehrn, N.Y.; Sabin, J.R.; Zerner, M.C. [eds.] [Florida Univ., Gainesville, FL (United States)]; PB: 714 p.
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
40 CHEMISTRY
ELECTRONIC STRUCTURE
MATHEMATICAL MODELS
HARTREE-FOCK METHOD
LCAO METHOD
FORMATION HEAT
BAND THEORY
CHARGE DISTRIBUTION
QUANTUM MECHANICS