Comparison of quasi-Hartree-Fock wave-functions for lithium hydride
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.
Solid State Communications
Comparison of quasi-Hartree-Fock wave-functions for lithium hydride.
Solid State Communications,
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