Nonlocal energy-optimized kernel: Recovering second-order exchange in the homogeneous electron gas

被引:34
作者
Bates, Jefferson E. [1 ]
Laricchia, Savio [1 ,2 ]
Ruzsinszky, Adrienn [1 ]
机构
[1] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA
[2] Kings Coll London, Dept Phys, London WC2R 2LS, England
来源
PHYSICAL REVIEW B | 2016年 / 93卷 / 04期
基金
美国国家科学基金会;
关键词
DENSITY-FUNCTIONAL THEORY; RANDOM-PHASE-APPROXIMATION; METALLIC SURFACE; BEHAVIOR; SYSTEMS; FORCES;
D O I
10.1103/PhysRevB.93.045119
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In order to remedy some of the shortcomings of the random phase approximation (RPA) within adiabatic connection fluctuation-dissipation (ACFD) density functional theory, we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free and exact for two-electron systems in the high-density limit. By tuning a free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy, we obtain a nonlocal, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. Using wave-vector symmetrization for the kernel, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and nonmetallic systems. The comparison of ACFD structural properties with experiment is also shown to be limited by the choice of norm-conserving pseudopotential.
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页数:9
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