Nonlocal Wigner-like correlation energy density functional: parametrization and tests on two-electron systems.
Reparametrization of Wigner's correlation energy density functional yields a very close fit to the correlation energies of the helium isoelectronic sequence. However, a quite different reparametrization is required to obtain an equally close fit to the isoelectronic sequence of Hooke's atom. In an attempt to avoid having to reparametrize the functional for different choices of the one-body potential, we propose a parametrization that depends on global characteristics of the ground-state electron density as quantified by scale-invariant combinations of expectation values of local one-body operators. This should be viewed as an alternative to the density-gradient paradigm, allowing one to introduce the nonlocal dependence of the density functional on the density in a possibly more effective way. Encouraging results are obtained for two-electron systems with one-body potentials of the form r(zeta) with zeta=-12,+12,1, which span the range between the Coulomb potential (zeta=-1) and the Hooke potential (zeta=2).
Katriel
Jacob
J
Physikalische Chemie, Universität des Saarlandes, 66123 Saarbrücken, Germany. jkatriel@tx.technion.ac.il
Bauer
Michael
M
Springborg
Michael
M
McCarthy
Shane P
SP
Thakkar
Ajit J
AJ