Publication
Title
Correlation corrected Hartree-Fock and density functional computations on periodic polymers
Author
Abstract
Ab initio Hartree-Fock (HF) band structures and crystal orbitals were calculated for polyethylene, for polytetrafluoroethylene, for polyparaphenylene and for the nucleotide base stacks. The HF results were corrected for correlation using the inverse Dyson equation in its diagonal approximation. The self energy was computed in the Moeller Plesset 2 (MP2) level taking into account also relaxation. The quasi particle energies, giving the correlation corrected band structures were iterated until selfconsistency. The band structures of the same periodic polymers were also computed using the density functional theory (DFT) in the form applied in Mintmire's program for periodic polymers. The resulting physically most interesting features (widths and positions of the valence-and conduction bands, respectively, ionization, potentials and electron affinities, the value of the fundamental gap) of the resulting band structures using the mentioned three different methods will be compared. Whenever experimental data are available they will be used for comparison.
Language
English
Source (journal)
Advances in quantum chemistry. - New York, N.Y.
Publication
New York, N.Y. : 2001
ISSN
0065-3276
Volume/pages
39:1(2001), p. 19-34
ISI
000290916500002
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 07.07.2011
Last edited 05.11.2017
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