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We investigate the viability of the phaseless finite temperature auxiliaryfield quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using theuniform electron gas as a model. Through comparisons with exact results andfinite temperature coupled cluster theory, we find that ph-FT-AFQMC issufficiently accurate at high to intermediate electronic densities. We showboth analytically and numerically that the phaseless constraint at finitetemperature is fundamentally different from its zero temperature counterpart(i.e., ph-ZT-AFQMC) and generally one should not expect ph-FT-AFQMC to agreewith ph-ZT-AFQMC in the low temperature limit. With an efficientimplementation, we are able to compare exchange-correlation energies toexisting results in the thermodynamic limit and find that existingparameterizations are highly accurate. In particular, we found that ph-FT-AFQMCexchange-correlation energies are in a better agreement with a knownparametrization than is restricted path-integral Monte Carlo in the regime of$\Theta\le0.5$ and $r_s \le 2$, which highlights the strength of ph-FT-AFQMC.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

A Phaseless Auxiliary-Field Quantum Monte Carlo Perspective on the  Uniform Electron Gas at Finite Temperatures: Issues, Observations, and  Benchmark Study