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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共 82 条
[1]   GROUND-STATE ENERGY OF JELLIUM [J].
AGUILERANAVARRO, VC ;
BAKER, GA ;
DELLANO, M .
PHYSICAL REVIEW B, 1985, 32 (07) :4502-4506
[2]   VIRIAL THEOREM FOR HOMOGENEOUS ELECTRON GAS [J].
ARGYRES, PN .
PHYSICAL REVIEW, 1967, 154 (02) :410-&
[3]   PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].
BACHELET, GB ;
HAMANN, DR ;
SCHLUTER, M .
PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228
[4]  
BALLONE P, COMMUNICATION
[5]   GENERAL OPERATOR GROUND-STATE EXPECTATION VALUES IN THE HOHENBERG-KOHN-SHAM DENSITY-FUNCTIONAL FORMALISM [J].
BAUER, GEW .
PHYSICAL REVIEW B, 1983, 27 (10) :5912-5918
[7]   First principles molecular dynamics study of Ziegler-Natta heterogeneous catalysis [J].
Boero, M ;
Parrinello, M ;
Terakura, K .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (12) :2746-2752
[8]  
CAR R, 1996, C P, V49
[9]   GROUND-STATE ENERGY OF HIGH-DENSITY ELECTRON GAS [J].
CARR, WJ ;
MARADUDIN, AA .
PHYSICAL REVIEW A-GENERAL PHYSICS, 1964, 133 (2A) :A371-&
[10]   GROUND-STATE OF THE FERMION ONE-COMPONENT PLASMA - MONTE-CARLO STUDY IN 2 AND 3 DIMENSIONS [J].
CEPERLEY, D .
PHYSICAL REVIEW B, 1978, 18 (07) :3126-3138