Analytic structure factors and pair-correlation functions for the unpolarized homogeneous electron gas
摘要
We propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the 3D 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
@article{arxiv.cond-mat/9909448,
title = {Analytic structure factors and pair-correlation functions for the unpolarized homogeneous electron gas},
author = {Paola Gori-Giorgi and Francesco Sacchetti and Giovanni B. Bachelet},
journal= {arXiv preprint arXiv:cond-mat/9909448},
year = {2009}
}
备注
14 pages, 5 figures, submitted to Phys. Rev. B