Easily Implementable Nonlocal Exchange-Correlation Energy Functional

作者：David C. Langreth, Michael J. Mehl · 发表于：Physical Review Letters · 年份：1981 · DOI：10.1103/physrevlett.47.446 · 被引用次数：333 · 研究领域：Advanced Chemical Physics Studies、Advanced Physical and Chemical Molecular Interactions、Machine Learning in Materials Science

An exchange-correlation functional for nonuniform electronic systems is developed which provides an easily implementable correction to the local density approximation. It is applied to metallic surface energies, as well as to self-consistent atomic calculations which include the ground-state energies of a number of atoms, plus the removal energies for $1s$, $2s$, $3s$, $4s$, $2p$, $3p$, and $3d$ electrons. In all cases tried a substantial improvement was found.