Long-range correlation energies calculations for π electronic systems

H. Zhao ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2006, vol. 54, issue 1, 11-17

Abstract: A simple formula for correlation energy E c of the π electron systems is obtained under an approximation for the electron-electron interactions. This formula is related directly to square of the bond order matrix and the nearest-neighbor Coulomb electron-electron interaction. The influence of the correlation energy on the band energy gap is discussed. The values of the correlation energy for polyacetylene (PA) are calculated and can be compared with those for PA obtained by other methods, including ab initio method. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

Keywords: 31.25.Qm Electron correlation calculations for polyatomic molecules; 71.45.Gm Exchange; correlation; dielectric and magnetic response functions; plasmons (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1140/epjb/e2006-00430-4

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