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

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 $r_{\text{s}}=0.5$--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.

10 pages; 12 figures in color. Submitted to Phys. Rev. B

References in corpus (9)

• Continuum variational and diffusion quantum Monte Carlo calculations
• Jastrow correlation factor for atoms, molecules, and solids
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals
• Exchange-correlation energy for the 3D homogeneous electron gas at arbitrary temperature
• Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density
• Correlation energy of the spin-polarized uniform electron gas at high density
• Hellmann and Feynman theorem versus diffusion Monte Carlo experiment

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