Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas

Spink, G. G. and Needs, R. J. and Drummond, N. D. (2013) Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas. Physical review B, 88 (8). ISSN 1098-0121

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Abstract

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 rs=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.

Item Type:
Journal Article
Journal or Publication Title:
Physical review B
Additional Information:
©2013 American Physical Society
ID Code:
67162
Deposited By:
Deposited On:
14 Oct 2013 08:04
Refereed?:
Yes
Published?:
Published
Last Modified:
23 Oct 2020 02:18