Nonlocal potentials in independent-electron models

摘要

This article summarizes the motivation for extending current density functional theory to include nonlocal one-electron potentials and proposes methodology for practical calculations. The theoretical model, orbital functional theory, has been shown to be exact in principle for the general N-electron problem but must depend in practice on a parameterized correlation energy functional. The discussion here is intended to honor Lee Allen and bring up to date some conversations that we began in 1954. (C) 2003 Wiley Periodicals, Inc. [References: 25]