Quantum Monte Carlo study of the relativistic spin-polarized jellium

被引:0
|
作者
Leung, WK [1 ]
Needs, RJ [1 ]
机构
[1] Hong Kong Polytech Univ, Dept Elect & Informat Engn, Hong Kong, Hong Kong, Peoples R China
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暂无
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
We apply the variational and fixed-node diffusion quantum Monte Carlo methods to calculate the ground state energy of the unpolarized (xi = 0) and fully polarized (xi = 1) homogeneous electron gas at zero temperature within the density range r(s) = 0.1-10.0, incorporating relativistic effects via first-order perturbation theory. The relativistic correction terms are compared with the Hartree-Fock expectation values. It is found that electron correlation is significant at intermediate densities r(s) similar to 1.0-5.0. This demonstrates the importance of a proper treatment of electron correlation in RDFT calculations.
引用
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页码:833 / 838
页数:6
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