Ab initio calculation of dynamic polarizability and dielectric constant of carbon and silicon cubic crystals

• Published in: Journal of computational chemistry Vol. 18; no. 10; pp. 1253 - 1263
• Main Authors: Ayma, David, Campillo, Jean Pierre, Rérat, Michel, Causà, Mauro
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 30.07.1997; Wiley
• Subjects: ab initio LCAO-SCF calculation; Chemical Sciences; diamond and silicon semiconductors; frequency-dependent dielectric constant; Hartree-Fock (HF) and local density approximation (LDA) methods; or physical chemistry; parallel computation; Theoretical and
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/(SICI)1096-987X(19970730)18:10<1253::AID-JCC1>3.0.CO;2-M

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