Density-functional exchange-energy approximation with correct asymptotic behavior

作者：Axel D. Becke · 发表于：Physical Review A · 年份：1988 · DOI：10.1103/physreva.38.3098 · 被引用次数：53990 · 研究领域：Advanced Chemical Physics Studies、Quantum and electron transport phenomena、Molecular Junctions and Nanostructures

Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density. Here we report a gradient-corrected exchange-energy functional with the proper asymptotic limit. Our functional, containing only one parameter, fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.