Correlation energy of the spin-polarized electron liquid studied using quantum Monte Carlo simulations

Azadi, Sam and Drummond, Neil and Vinko, S. M. (2023) Correlation energy of the spin-polarized electron liquid studied using quantum Monte Carlo simulations. Physical Review B: Condensed Matter and Materials Physics, 108 (11): 115134. ISSN 1098-0121

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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 parametrize a local spin density approximation correlation function for inhomogeneous electron systems.