期刊
PHYSICAL REVIEW B
卷 61, 期 11, 页码 7353-7363出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.7353
关键词
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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.
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