期刊
PHYSICAL REVIEW B
卷 88, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.085121
关键词
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资金
- EPSRC
- EPSRC [EP/J017639/1, EP/K037870/1, EP/F032773/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J017639/1, EP/K037870/1, EP/F032773/1] Funding Source: researchfish
We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations in the Jastrow factor, and we have used twist averaging to reduce finite-size effects. Calculations of the pair-correlation function, including the on-top pair density, as well as the structure factor and the total energy, are reported for systems of 118 electrons in the density range r(s) = 0.5-20 a.u., and for spin polarizations of 0, 0.34, 0.66, and 1. We consider the spin resolution of the pair-correlation function and structure factor, and the energy of spin polarization. We show that a control variate method can reduce the variance when twist averaging, and we have achieved higher accuracy and lower noise than earlier quantum Monte Carlo studies.
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