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Ab initio techniques for ground state calculations on polymers

  • M. Kertesz
  • J. Koller
  • A. Azman
II. Theoretical Approaches for Ordered Systems
Part of the Lecture Notes in Physics book series (LNP, volume 113)

Abstract

The most wide-spread ab initio technique for polymers, the LCAO Hartree-Fock-Roothaan-type crystal orbital method is reviewed with emphasis on its convergence properties (mainly on basis sets and lattice sums). Questions of numerical realization including a symmetry problem are mentioned. Possibilities for obtaining physical parameters other than total energy are discussed. Problems associated with evaluation of localized one-particle orbitals (Wannier functions) are presented including their possible use as basis functions in electronic correlation calculations. Some examples of Hartree-Fock instabilities for polymers with partly filled energy band are given. The paper is supplemented by a bibliography of applications of ab initio techniques for ground state calculations on polymers and one-dimensional models of solids.

Keywords

Density Matrix Element Wannier Function Metallic Solution Bond Length Alternation Break Symmetry 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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DNA models, polycytosine

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(HCl)x chain

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Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • M. Kertesz
    • 1
  • J. Koller
    • 2
  • A. Azman
    • 2
  1. 1.Central Research Institute for ChemistryHungarian Academy of SciencesBudapestHungary
  2. 2.B. Kidric Chemical InstituteLjubljanaYugoslavia

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