Hartree–Fock exchange energy of an inhomogeneous electron gas

作者：Axel D. Becke · 发表于：International Journal of Quantum Chemistry · 年份：1983 · DOI：10.1002/qua.560230605 · 被引用次数：284 · 研究领域：Advanced Chemical Physics Studies、Quantum and electron transport phenomena、Molecular Junctions and Nanostructures

Abstract We examine the short‐range behavior of the spherically averaged Hartree–Fock exchange charge density by performing a simple Taylor expansion. On the basis of this expansion, a theoretical model is constructed that generates gradient correction terms to the local density approximation for the exchange energy of an inhomogeneous electron gas. In particular, we derive the X αβ exchange energy functional and a theoretical value for the parameter β. Our value for β agrees well with previous empirical estimates, and with empirical calculations in the present work.