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  • Letter
  • Open Access

Correlation energy of the paramagnetic electron gas at the thermodynamic limit

Sam Azadi1,*, N. D. Drummond2, and Sam M. Vinko1,3

  • 1Department of Physics, Clarendon Laboratory, University of Oxford, Parks Road, Oxford OX1 3PU, United Kingdom
  • 2Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom
  • 3Central Laser Facility, STFC Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom

  • *sam.azadi@physics.ox.ac.uk
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Phys. Rev. B 107, L121105 – Published 15 March, 2023

DOI: https://doi.org/10.1103/PhysRevB.107.L121105

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.

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Information

Phys. Rev. B 107, L121105– Published 15 March, 2023
  • Received 21 September 2022
  • Revised 27 February 2023
  • Accepted 1 March 2023
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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