Correlation energy of the paramagnetic electron gas at the thermodynamic limit

Azadi, Sam and Drummond, Neil and Vinko, S. M. (2023) Correlation energy of the paramagnetic electron gas at the thermodynamic limit. Physical Review B: Condensed Matter and Materials Physics, 107 (12): L121105. ISSN 1098-0121

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Abstract

The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground-state energies in finite cells are determined using Slater-Jastrow-backflow trial wave functions, and finite-size errors are removed using twist-averaged boundary conditions and extrapolation of the energy per particle to the thermodynamic limit of infinite system size. Our correlation energies in the thermodynamic limit are more accurate than previous results. The present diffusion quantum Monte Carlo energies together with our recently reported [Phys. Rev. B 105, 245135 (2022)] results at low density, are used to parametrize the correlation energy of the electron gas using a functional form that satisfies the exact asymptotic behavior at high density.