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Low-density phase diagram of the three-dimensional electron gas

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Published
Article number245135
<mark>Journal publication date</mark>23/06/2022
<mark>Journal</mark>Physical Review B: Condensed Matter and Materials Physics
Issue number24
Volume105
Number of pages14
Publication StatusPublished
<mark>Original language</mark>English

Abstract

Variational and diffusion quantum Monte Carlo methods are employed to investigate the zero-temperature phase diagram of the three-dimensional homogeneous electron gas at very low density. Fermi fluid and body-centered cubic Wigner crystal ground-state energies are determined using Slater-Jastrow-backflow and Slater-Jastrow many-body wave functions at different densities and spin polarizations in finite simulation cells. 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. Unlike previous studies, our results show that the electron gas undergoes a first-order quantum phase transition directly from a paramagnetic fluid to a body-centered cubic crystal at density parameter
r
s
=
86.6
(
7
)
, with no region of stability for an itinerant ferromagnetic fluid.

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© 2022 American Physical Society