Publication
Title
Correlation corrected band structures of homopolypeptides IV. BLYP band structures of 19 homopolypeptides
Author
Abstract
Using the BLYP DFT crystal orbital method for 19 homopolypeptides in their beta pleated sheet conformation their band structures were calculated. The position of the conduction and valence bands, their widths and their fundamental gap values are very similar to the previous simple LDA DFT results. This indicates that without the elimination of the self-interaction error one cannot obtain realistic gap values. The B3LYP calculations, which are in progress, most probably will increase the too small gap values because of the inclusion at least a part of the exact HF exchange. However, one expects that a DFr method tailored for the calculation of excited states and gaps of periodic polymers will bring a satisfactory solution of the problem. (C) 2003 Elsevier B.V. All rights reserved.
Language
English
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Source (book)
Symposium on Role of Chemistry in the Evolution of Molecular Medicine, JUN 27-29, 2003, UNIV SZEGED, SZEGED, HUNGARY
Publication
Amsterdam : 2003
ISSN
0166-1280
Volume/pages
666(2003), p. 381-385
ISI
000188928800041
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 16.08.2017
To cite this reference