Published May 1985 | Version v1
Journal article

Statistical electron angular correlation coefficients for atoms within the Hohenberg-Kohn-Sham theory

Creators

  • 1. Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27514

Description

Statistical electron angular correlation coefficients tau = 2 < summation/sup /, have been obtained for the atomic systems 2He through 14Si, within the Hohenberg-Kohn-Sham density-functional formalism. These are computed with use of the spectral sum rules obtained from the pseudoexcitation spectrum employing the recent formulation of the time-dependent Kohn-Sham theory due to Bartolotti. Various approximations to the exchange-correlation energy functional are used and for first-row atoms, a comparison is made with the highly accurate correlation coefficients recently obtained by Thakkar. The present tau values show closer agreement with those of Thakkar with increasing number of electrons

Additional details

Publishing Information

Journal Title
Phys. Rev., A
Journal Volume
31
Journal Issue
5
Series
Phys. Rev., A.
Journal Page Range
2806-2809
ISSN
0556-2791

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
16078810
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ANGULAR CORRELATION; ATOMS; CORRELATION FUNCTIONS; ELECTRON CORRELATION; ENERGY-LEVEL DENSITY; EXCITATION; GROUND STATES; HELIUM; SPECTRA; STATISTICS
Descriptors DEC
CORRELATIONS; ELEMENTS; ENERGY LEVELS; ENERGY-LEVEL TRANSITIONS; FUNCTIONS; MATHEMATICS; NONMETALS; RARE GASES