Quantum Monte Carlo study of the phase diagram of the two-dimensional uniform electron liquid

• URL: http://arxiv.org/abs/2405.00425v1
• Date: Wed, 1 May 2024 10:15:45 GMT
• Title: Quantum Monte Carlo study of the phase diagram of the two-dimensional uniform electron liquid
• Authors: Sam Azadi, N. D. Drummond, S. M. Vinko,
• Abstract summary: We present a study of spin-unpolarized and spin-polarized two-dimensional uniform electron liquids using variational and diffusion quantum Monte Carlo methods. Ground-state VMC and DMC energies are obtained in the density range $1 leq r_texts leq 40$.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: We present a study of spin-unpolarized and spin-polarized two-dimensional uniform electron liquids using variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions. Ground-state VMC and DMC energies are obtained in the density range $1 \leq r_\text{s} \leq 40$. Single-particle and many-body finite-size errors are corrected using canonical-ensemble twist-averaged boundary conditions and extrapolation of twist-averaged energies to the thermodynamic limit of infinite system size. System-size-dependent errors in Slater-Jastrow-backflow DMC energies caused by partially converged VMC energy minimization calculations are discussed. We find that, for $1 \leq r_\text{s} \leq 5$, optimizing the backflow function at each twist lowers the twist-averaged DMC energy at finite system size. However, nonsystematic system-size-dependent effects remain in the DMC energies, which can be partially removed by extrapolation from multiple finite system sizes to infinite system size. We attribute these nonsystematic effects to the close competition between fluid and defected crystal phases at different system sizes at low density. The DMC energies in the thermodynamic limit are used to parameterize a local spin density approximation correlation functional for inhomogeneous electron systems. Our zero-temperature phase diagram shows a single transition from a paramagnetic fluid to a hexagonal Wigner crystal at $r_\text{s}=35(1)$, with no region of stability for a ferromagnetic fluid.

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