Title

Comparison of quasi-Hartree-Fock wave-functions for lithium hydride

Document Type

Article

Publication Date

1-1-1992

Abstract

We compare the Hartree-Fock wave-functions for crystalline LiH obtained either with a standard Crystalline-Orbital-LCAO procedure or following the Adams-Gilbert-Kunz (AGK) prescription. Total energy, band-structure, reciprocal form factors [B(r)] are taken as a reference, for checking the quality of the wave-function. The influence of the inclusion of high angular-quantum-number functions in the AGK basis set is explored. © 1992.

Publication Title

Solid State Communications

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