Alternative Ornstein–Zernike models from the homogeneous electron liquid for density functional theory calculations

Abstract

Alternatives to the Ornstein–Zernike direct correlation function (DCF) are proposed, parameterized to reproduce the homogeneous electron liquid, and applied to atomic and molecular systems. This generalizes the work of Amovilli and March [Phys. Rev. B 76, 195104 (2007)], where the ordinary Ornstein–Zernike DCF was used. Unlike the Ornstein–Zernike DCF, one of the alternative DCFs explored in this present work produces normalized exchange‐correlation holes. © 2016 Wiley Periodicals, Inc.