Electronic structure without exchange?
Abstract
Description
The correlation holes for densities of equal and opposite spin around a test electron are determined from the Schrödinger equation with proper boundary conditions. The traditional "exchange" term follows from the boundary condition which respects a spacial exclusion principle for equal spins. The resulting potential compares reasonably well with standard local density potentials and should simplify extensions towards non-local effects.
5 pages, 1 figure
5 pages, 1 figure