Exchange energy calculation of He-He with supermolecular one-matrix
Loading...
Authors
Bölük, Ebise Mualla
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Exch~nge energy of the He-He system is calculated using the one-density matrix which has been modified according to the supermolecular density formula quoted by Kolos. The exchange energy integrals are computed analytically and by the Monte Carlo method. The results obtained from both ways compared favourably,with the results obtained from the SCF program HONDO