Differential equation for the electron density in large molecules

Abstract

Developments in density functional theory involve, almost inevitably, the knowledge of the single-particle kinetic energy Ts[p] as a functional of the electron density p(r). Here, the possibilities of approximating this quantity through a one-body potential inserted in a Schrodinger equation for the density amplitude {p(r)}1/2 are explored in both finite and extended inhomogeneous electron gases. Nonlocal theory relating the contribution VPauli(r) of the one-body potential arising from the Fermi statistics obeyed by electrons is contemplated and some examples given.