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First principle energy bands and optical properties of insulating crystals
Author(s) -
Lipari Nunzio O.
Publication year - 2009
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/qua.560060643
Subject(s) - quantum nonlocality , random phase approximation , alkali metal , operator (biology) , halide , hartree–fock method , first principle , energy (signal processing) , chemistry , physics , quantum mechanics , atomic physics , quantum , inorganic chemistry , density functional theory , biochemistry , repressor , quantum entanglement , transcription factor , gene
A first principle study of the energy bands of insulating crystals is presented. In contrast to most investigations which use local approximations to the nonlocal Hartree‐Fock exchange potential, we treat the nonlocality of such potential in a consistent fashion. It is shown, in fact, that the nonlocality is quite strong. New results are given for LiBr, LiCl, NaCl, NaBr, Ar, Kr, and KCl. Such results are combined with previously published ones in order to achieve a more complete picture. It is seen that the Hartree‐Fock approximation gives results which do not compare well with the experimental data. Correlation effects are shown to be important and are treated using the random phase approximation (RPA) for the self‐energy operator. This treatment gives results which agree well with the experimental data of most alkali‐halide and rare gas crystals.