Calculation of correlation-corrected band structures of polymers in the case of quasi-degeneracy

We propose in the case of quasidegeneracy of the valence and conduction bands a damping in the perturbative calculation of the correlation correction of the band structure. With the help of this damping the difficulties arising due to the very small energy denominators can be avoided.

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Bibliographic Details
Published inSolid state communications Vol. 103; no. 11; pp. 639 - 644
Main Authors Surján, P.R., Szabados, Á, Bogár, F., Ladik, J.
Format Journal Article
LanguageEnglish
Published Oxford Elsevier Ltd 01.09.1997
Elsevier
Subjects
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Physics
Polymers and organic compounds
Damping
Perturbation theory
Band structure
Degenerate state
Theoretical study
Electron correlation
Corrections
Polarons
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Summary:We propose in the case of quasidegeneracy of the valence and conduction bands a damping in the perturbative calculation of the correlation correction of the band structure. With the help of this damping the difficulties arising due to the very small energy denominators can be avoided.
ISSN:0038-1098
1879-2766
DOI:10.1016/S0038-1098(97)00259-7