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Journal of Superconductivity and Novel Magnetism

, Volume 23, Issue 6, pp 1177–1180 | Cite as

Correlation Hamiltonian, Band Energy Gap and Long-Range Correlation Energies Calculations of Polyacetylene

  • Hua Zhao
  • Jian-Ying Wen
Original Paper

Abstract

Electron correlation has been an important issue for a many-particle system. In this study, we use a new correlation Hamiltonian H c put recently and calculate band gaps and long-range correlation energies of polyacetylene (PA) chain in HF approximation under periodic boundary conditions and natural boundary conditions. We compared with other results by other methods and discussed the influence of the long-range correlation energies on the band energy gap.

Keywords

Correlation Hamiltonian Band energy gap Long-range correlation energies Organic π conjugated polymers 

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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  1. 1.Department of Physics and Institute for Condensed Matter PhysicsChongQing UniversityChongQingP.R. China

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