Uniform electron gases. II. The generalized local density approximation in one dimension

被引:23
作者
Loos, Pierre-Francois [1 ]
Ball, Caleb J. [1 ]
Gill, Peter M. W. [1 ]
机构
[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia
基金
澳大利亚研究理事会;
关键词
HOOKES LAW MODEL; CORRELATION-ENERGY; GROUND-STATE; COLLECTIVE DESCRIPTION; MOMENTUM DISTRIBUTION; SPIN-POLARIZATION; EXCHANGE ENERGY; MONTE-CARLO; COULOMB; CONVERGENCE;
D O I
10.1063/1.4867910
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius r(s) and a two-electron hole curvature parameter eta at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, it is also exact for finite uniform electron gases on spheres. We present an explicit gLDA functional for the correlation energy of electrons that are confined to a one-dimensional space and compare its accuracy with LDA, second-and third-order Moller-Plesset perturbation energies, and exact calculations for a variety of inhomogeneous systems. (C) 2014 AIP Publishing LLC.
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页数:11
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