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A study of the AMO method as applied to the lithium metal. III. A method for calculating the total electronic energy of crystals in the LCAO approximation

✍ Scribed by Gunnar Sperber

Publisher: John Wiley and Sons
Year: 1973
Tongue: English
Weight: 431 KB
Volume: 7
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560070309

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✦ Synopsis

Abstract

A method is given for accurate calculation of the expectation value of the Hamiltonian of a crystal with respect to a single‐determinant wave function of LCAO type. The method is partly based on numerical integration over one Wigner‐Seitz cell. In principle, the calculations involve infinite summations over lattice sites; suitable truncation methods are devised.

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