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Hartree-Fock calculation of cohesive energies and equilibrium lattice constants for solid Li and Be (1975)

Stoll, H. ; Preuss, H.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 9 (1975), S. 775-787

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: A method is described for calculating cohesive energies of solids in the single-determinant approximation including the full Hartree-Fock exchange. The method involves (1) the construction of a rapidly convergent series in vectors of the direct and reciprocal lattice for the Fock matrix, (2) a decoupling procedure for the k-dependence of the Fock matrix, which works even in the case of strong interatomic overlap. An application to Li and Be is given. Agreement with experiment to 10% is achieved for the cohesive energies and to 5% for the equilibrium lattice constants.

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560090503

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