TITLE

Two-electron distribution functions and short-range electron correlations of atoms and molecules by first principles T-matrix calculations

AUTHOR(S)
Noguchi, Yoshifumi; Ishii, Soh; Ohno, Kaoru
PUB. DATE
September 2006
SOURCE
Journal of Chemical Physics;9/21/2006, Vol. 125 Issue 11, p114108
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The accurate first principles description of the correlations between electrons has been a topic of interest in molecular physics. We have reported in our previous paper [J. Chem. Phys. 123, 144112 (2005)] that the T matrix, which is the ladder diagrams up to the infinite order, can accurately represent the short-range electron correlations while calculating the double ionization energy spectra of atoms and molecules. In this paper, we calculate the two-electron distribution functions of real systems (Ar, CO, CO2, and C2H2) from the eigenvalue equation associated with the Bethe-Salpeter equation for the T matrix by beginning with the local density approximation of the density functional theory and the GW approximation. We found that when the interelectron distance is very small, the Coulomb hole appears between antiparallel spin electrons due to the short-range repulsive Coulomb interaction. The resulting two-electron distribution functions clearly show the Coulomb hole.
ACCESSION #
22524075

 

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