Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo

2023/06/23 by Sam Azadi, N. D. Drummond, Azadi, Sam +3
Physics and Astronomy · #Physics of Superconductivity and Magnetism #Advanced Chemical Physics Studies #Quantum and electron transport phenomena

paper · pdf · doi:10.48550/arxiv.2306.13426

Abstract

Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies in the density range 0.5 ≤ r_s ≤ 20. Finite-size errors are corrected using canonical-ensemble twist-averaged boundary conditions and extrapolation of the twist-averaged energy per particle calculated at three system sizes (N=113, 259, and 387) to the thermodynamic limit of infinite system size. The DMC energies in the thermodynamic limit are used to parameterize a local spin density approximation correlation function for inhomogeneous electron systems.

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