Title
Correlation corrected band structures of different homopolypeptides : part II. Quasi-particle band structures of seven homopolypeptides with aliphatic side chains Correlation corrected band structures of different homopolypeptides : part II. Quasi-particle band structures of seven homopolypeptides with aliphatic side chains
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Cambridge ,
Subject
Physics
Chemistry
Source (journal)
Physical chemistry, chemical physics / Chemical Society [London] - Cambridge, 1999, currens
Volume/pages
3(2001) :24 , p. 5426-5429
ISSN
1463-9076
1463-9084
ISI
000173201100010
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/53051b/8dd6024.pdf
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000173201100010&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000173201100010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000173201100010&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
Handle