Publication
Title
Correlation corrected band structures of different homopolypeptides : part II. Quasi-particle band structures of seven homopolypeptides with aliphatic side chains
Author
Abstract
The Hartree-Fock (HF) crystal orbital method for polymers with an arbitrary number of basis functions per unit cell has been is outlined. Starting from the HF energy bands and crystal orbitals it is briefly shown, how one can correct the energy band structure for correlation using the inverse Dyson equation in its diagonal approximation. For the self energy occurring in the Green's matrix formalism the computationally simple Moeller-Plesset 2 (many body perturbation theory in second order) expression has been used. For seven homopolypeptides, poly(Gly), poly(Ala), poly(Ser), poly(Thre), poly(Leu), poly(iLeu) and poly(Val) the correlation corrected band structure calculations were performed. The results obtained are compared to the previous LDA calculations for the same systems. In agreement with general experience the fundamental gap values are much larger than the too small LDA values. The correlation corrections decrease the gap by 2-3 eV, but they are still larger by similar to3 eV than the values which can be estimated on the basis of intermediate exciton theory.
Language
English
Source (journal)
Physical chemistry, chemical physics / Royal Society of Chemistry [London] - Cambridge, 1999, currens
Publication
Cambridge : 2001
ISSN
1463-9076 [print]
1463-9084 [online]
Volume/pages
3:24(2001), p. 5426-5429
ISI
000173201100010
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 03.01.2013
Last edited 15.08.2017
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