Long-range correlation energies calculations for π electronic systems
Department of Physics and Institute of Condensed Matter Physics, College of Mathematics and Physics, ChongQing University, ChongQing, 400044, P.R. China
Corresponding author: a firstname.lastname@example.org
Revised: 25 September 2006
Published online: 8 December 2006
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.
PACS: 31.25.Qm – Electron correlation calculations for polyatomic molecules / 71.45.Gm – Exchange, correlation, dielectric and magnetic response functions, plasmons
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2006