The nonlocal correlation function G(1,2) in density functional theory

Abstract:

We have analyzed the nonlocal contribution A(1) = ∇1 · ∇2G(1,2)|2→1 to the kinetic energy density term for a few representative atomic systems in order to gain some insight into the factors which are responsible for the occurrence of shell structure. We have advanced a method for obtaining the nonlocal correlation function G(1,2) once A(1) is known. We discuss simple analytic approximations to A(1) and hence to G(1,2) which could be used for the construction of an energy density functional based on ρ. Copyright © 1986 John Wiley & Sons, Inc.

Año de publicación:

1986

Keywords:

Fuente:

scopus