Correlation energy of the paramagnetic electron gas at the thermodynamic limit

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 lower (i.e., more negative, and therefore more accurate according to the variational principle) than previous results, and can be used for the parameterization of density functionals to be applied to high-density systems.

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Cited by in corpus (4)

• Message-Passing Neural Quantum States for the Homogeneous Electron Gas
• Quantum Monte Carlo study of the phase diagram of the two-dimensional uniform electron liquid
• Energy response and spatial alignment of the perturbed electron gas
• Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo