Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems

作者：Frank Herman, J. P. Van Dyke, I. B. Ortenburger · 发表于：Physical Review Letters · 年份：1969 · DOI：10.1103/physrevlett.22.807 · 被引用次数：401 · 研究领域：Advanced Chemical Physics Studies、Machine Learning in Materials Science、Surface and Thin Film Phenomena

We have developed an improved exchange approximation for use in self-consistent atomic structure calculations and related problems. By adding an inhomogeneity correction to the Kohn-Sham-Gaspar exchange potential, we are able to obtain total energies for atoms that are consistently closer to the Hartree-Fock values than are those given by other recently proposed exchange potentials.