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

✍ Scribed by H. Stoll; H. Preuss

Publisher: John Wiley and Sons
Year: 1975
Tongue: English
Weight: 553 KB
Volume: 9
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560090503

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✦ Synopsis

Abstract

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.

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