Correlation Hamiltonian, Band Energy Gap and Long-Range Correlation Energies Calculations of Polyacetylene
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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.
KeywordsCorrelation Hamiltonian Band energy gap Long-range correlation energies Organic π conjugated polymers
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- 12.Zhao, H.: New3SC-7, Beijing (Doubletree Hilton), China, May 13–16, 2009 Google Scholar