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We explore different ways of incorporating accurate trial wave functions intofree projection auxiliary field quantum Monte Carlo (fp-AFQMC). Trial statesemployed include coupled cluster singles and doubles, multi-Slater, andsymmetry projected mean-field wave functions. We adapt a recently proposed fastmulti-Slater local energy evaluation algorithm for fp-AFQMC, making the use oflong expansions from selected configuration interaction methods feasible. Wedemonstrate how these trial wave functions serve to mitigate the sign problemand accelerate convergence in quantum chemical problems, allowing theapplication of fp-AFQMC to systems of substantial sizes. Our calculations onthe widely studied $\text{Cu}_2\text{O}_2^{2+}$ model system show that manypreviously reported isomerization energies differ substantially from thenear-exact fp-AFQMC value.

Taming the sign problem in auxiliary field quantum Monte Carlo using accurate trial wave functions