A NONLOCAL CORRELATION-ENERGY DENSITY-FUNCTIONAL FROM A COULOMB HOLE MODEL

Authors
Citation
M. Filatov et W. Thiel, A NONLOCAL CORRELATION-ENERGY DENSITY-FUNCTIONAL FROM A COULOMB HOLE MODEL, International journal of quantum chemistry, 62(6), 1997, pp. 603-616
Citations number
38
Categorie Soggetti
Chemistry Physical
ISSN journal
00207608
Volume
62
Issue
6
Year of publication
1997
Pages
603 - 616
Database
ISI
SICI code
0020-7608(1997)62:6<603:ANCDFA>2.0.ZU;2-J
Abstract
A nonlocal correlation energy density functional based on the approxim ation of a model Coulomb hole is presented. The functional is construc ted to describe both the homogeneous electron gas and nonuniform syste ms. In the nonuniform case, the functional satisfies all uniform, as w ell as most nonuniform, coordinate-scaling constraints. The numerical results for the homogeneous electron gas and for atoms He through Ar c ompare favorably with those of other correlation functionals. (C) 1997 John Wiley & Sons, Inc.