Correlation corrected band structures of homopolypeptides IV. BLYP band structures of 19 homopolypeptides

F. Bogár, C. Van Alsenoy, J. Ladik

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Using the BLYP DFT crystal orbital method for 19 homopolypeptides in their β 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 DFT method tailored for the calculation of excited states and gaps of periodic polymers will bring a satisfactory solution of the problem.

Original languageEnglish
Pages (from-to)381-385
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Fingerprint

Discrete Fourier transforms
Band structure
Polymers
Valence bands
Conduction bands
Excited states
Conformations
Bandwidth
elimination
conduction bands
Crystals
inclusions
bandwidth
valence
orbitals
polymers
excitation
crystals
interactions

Keywords

  • Ab initio band structures
  • BLYP DFT calculation of the homopolypeptides
  • Homopolypeptides

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Correlation corrected band structures of homopolypeptides IV. BLYP band structures of 19 homopolypeptides. / Bogár, F.; Van Alsenoy, C.; Ladik, J.

In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 381-385.

Research output: Contribution to journalArticle

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