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arXiv · 2306.13426

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

Sam Azadi·N. D. Drummond·Sam. M. Vinko
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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 $0.5 \leq r_\text{s} \leq 20$. 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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Sam Azadi, N. D. Drummond, Sam. M. Vinko. 2023-06-23. Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo. https://doi.org/10.1103/physrevb.108.115134

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