Correlation corrected Hartree-Fock and density functional computations on periodic polymers

Janos Ladik, F. Bogár, Vick Van Doren

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)19-34
Number of pages16
JournalAdvances in Quantum Chemistry
Volume39
DOIs
Publication statusPublished - 2001

Fingerprint

Band structure
Polymers
affinity
polymers
Electron affinity
Ionization potential
polytetrafluoroethylene
nucleotides
Polytetrafluoroethylene
Polyethylene
elementary excitations
Valence bands
electron affinity
Conduction bands
particle energy
Density functional theory
polyethylenes
conduction bands
Nucleotides
density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Correlation corrected Hartree-Fock and density functional computations on periodic polymers. / Ladik, Janos; Bogár, F.; Van Doren, Vick.

In: Advances in Quantum Chemistry, Vol. 39, 2001, p. 19-34.

Research output: Contribution to journalArticle

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