Ab initio calculation of dynamic polarizability and dielectric constant of carbon and silicon cubic crystals
Valence and conduction bands of carbon silicon cubic systems are first obtained by a process called linear combination of atomic orbitals self‐consistent field (LCAO‐SCF), both at the Hartree‐Fock (HF) and local density approximation (LDA) levels. Then, the crystalline orbitals are used in a sum‐ove...
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Published in | Journal of computational chemistry Vol. 18; no. 10; pp. 1253 - 1263 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
New York
John Wiley & Sons, Inc
30.07.1997
Wiley |
Subjects | |
Online Access | Get full text |
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Summary: | Valence and conduction bands of carbon silicon cubic systems are
first obtained by a process called linear combination of atomic orbitals
self‐consistent field (LCAO‐SCF), both at the Hartree‐Fock (HF) and local
density approximation (LDA) levels. Then, the crystalline orbitals are used
in a sum‐over‐states (SOS) method to calculate the corresponding dielectric
constants related to electronic polarizabilities. This method allows
parallel computations with large granularity of the optical properties and
leads to uncoupled HF and LDA results. © 1997 John Wiley & Sons,
Inc. J Comput Chem 18: 1253–1263, 1997 |
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Bibliography: | istex:0F525727E29C18B7B9F96E5A646108687C1B99CC Human Capital and Mobility Program of the European Union - No. CHRX-CT91-0155 Centre National Universitaire Sud de Calcul ark:/67375/WNG-L66ZW87W-2 ArticleID:JCC1 |
ISSN: | 0192-8651 1096-987X |
DOI: | 10.1002/(SICI)1096-987X(19970730)18:10<1253::AID-JCC1>3.0.CO;2-M |