New Potential Function for Atomic and Solid-State Calculations

Abstract

An expression for the potential energy of an isolated atom or a solid as a functional of the electron density is proposed. A one-electron potential function is derived from it by means of the variational principle. It has the correct asymptotic form at large radii in the case of atoms and ions. It also gives the correct total energy of the low-density electron gas. Calculations of binding energies of electrons in negative ions and of the bulk properties of some simple solids are given as examples of applications.