Abstract.
A simple formula for correlation energy Ec 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.
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Zhao, H. Long-range correlation energies calculations for π electronic systems. Eur. Phys. J. B 54, 11–17 (2006). https://doi.org/10.1140/epjb/e2006-00430-4
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DOI: https://doi.org/10.1140/epjb/e2006-00430-4