Comparison of quasi-Hartree-Fock wave-functions for lithium hydride
Document Type
Article
Publication Date
9-1992
Department
Department of Physics
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.
Publication Title
Solid State Communications
Recommended Citation
Asthalter, T.,
Weyrich, W.,
Harker, A.,
Kunz, A.,
Orlando, R.,
&
Pisani, C.
(1992).
Comparison of quasi-Hartree-Fock wave-functions for lithium hydride.
Solid State Communications,
83(9), 725-730.
http://doi.org/10.1016/0038-1098(92)90152-Y
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/5492