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All‐electron calculations with plane waves in solid lithium hydride
Author(s) -
Bellaiche L.,
Kunc K.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:4<647::aid-qua6>3.0.co;2-w
Subject(s) - compton scattering , lithium hydride , plane wave , coulomb , atomic physics , electron , lithium (medication) , physics , anisotropy , plane (geometry) , scattering , density functional theory , chemistry , nuclear physics , quantum mechanics , ion , geometry , mathematics , ionic bonding , endocrinology , medicine
Calculations of the directional Compton profiles and the anisotropies of Compton scattering are reported, based on the density functional theory in the local density approximation, performed in the plane‐wave basis, and using full, unscreened Coulomb potentials for both Li and H atoms. It is shown that converged results can be obtained without employing pseudopotentials, and the Compton profiles obtained are in excellent agreement with experiment. The influence of correlation on Compton profiles in LiH is found to be very weak. Possibilities (and limits) of extending the plane‐wave calculations with the full Coulomb potentials to other atoms and substances are discussed. © 1997 John Wiley & Sons, Inc.