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

Research output: Contribution to journalJournal article

Published

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Journal publication date22/08/2013
JournalPhysical Review B
Journal number8
Volume88
Number of pages9
Original languageEnglish

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.

Bibliographic note

©2013 American Physical Society