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Density-Functional LCAO calculations for solids: Comparison between Hartree-Fock and Kohn-Sham structural properties (1994)

Causá, Mauro ; Zupan, Aleš

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 52 (1994), S. 633-644

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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. © 1994 John Wiley & Sons, Inc.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560520856

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