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.
Comparison of quasi-Hartree-Fock wave-functions for lithium hydride
ORLANDO, Roberto;
1992-01-01
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.
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