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Ab initio calculation of dynamic polarizability and dielectric constant of carbon and silicon cubic crystals
Author(s) -
Ayma David,
Campillo Jean Pierre,
Rérat Michel,
Causà Mauro
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19970730)18:10<1253::aid-jcc1>3.0.co;2-m
Subject(s) - polarizability , linear combination of atomic orbitals , dielectric , atomic orbital , valence (chemistry) , chemistry , ab initio , silicon , computation , computational chemistry , local density approximation , atomic physics , molecular physics , condensed matter physics , electronic structure , density functional theory , quantum mechanics , physics , electron , mathematics , molecule , basis set , organic chemistry , algorithm
Valence and conduction bands of carbon silicon cubic systems arefirst obtained by a process called linear combination of atomic orbitalsself‐consistent field (LCAO‐SCF), both at the Hartree‐Fock (HF) and localdensity approximation (LDA) levels. Then, the crystalline orbitals are usedin a sum‐over‐states (SOS) method to calculate the corresponding dielectricconstants related to electronic polarizabilities. This method allowsparallel computations with large granularity of the optical properties andleads to uncoupled HF and LDA results. © 1997 John Wiley & Sons,Inc. J Comput Chem 18: 1253–1263, 1997