Quantum Monte Carlo study of the relativistic spin-polarized jellium

摘要

We apply the variational and fixed-node diffusion quantum Monte Carlo methods to calculate the ground state energy of the unpolarized (ξ = 0) and fully polarized (ξ = 1) homogeneous electron gas at zero temperature within the density range r_s = 0.1-10.0, incorporating relativistic effects via first-order perturbation theory. The relativistic correction terms are compared with the Hartree-Fock expectation values. It is found that electron correlation is significant at intermediate densities r_s ～ 1.0-5.0. This demonstrates the importance of a proper treatment of electron correlation in RDFT calculations.