Analytic static structure factors and pair-correlation functions for the unpolarized homogeneous electron gas

被引:116
作者
Gori-Giorgi, P
Sacchetti, F
Bachelet, GB
机构
[1] Univ Perugia, Dipartimento Fis, I-06123 Perugia, Italy
[2] Univ Perugia, Unita INFM, I-06123 Perugia, Italy
[3] Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy
[4] Univ Roma La Sapienza, Unita INFM, I-00185 Rome, Italy
关键词
D O I
10.1103/PhysRevB.61.7353
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the three-dimensional unpolarized homogeneous electron gas. Our spin-resolved pair-correlation function is built up with a combination of analytic constraints and fitting procedures to quantum Monte Carlo data, and, in comparison to previous attempts, (i) fulfills more known integral and differential properties of the exact pair-correlation function, (ii) is analytic both in real and in reciprocal space, and (iii) accurately interpolates the newest, extensive diffusion-Monte Carlo data of Ortiz, Harris, and Ballone [Phys. Rev. Lett. 82, 5317 (1999)]. This can be of interest for the study of electron correlations of real materials and for the construction of new exchange and correlation energy density functionals.
引用
收藏
页码:7353 / 7363
页数:11
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