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Department of Chemistry, Department of Physics and Astronomy, Rice University, Houston, Texas 77005-1892, United States
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Seemingly counterintuitively, better trial wavefunctions can actually *worsen* the accuracy of phaseless AFQMC for iron-sulfur clusters, revealing a subtle interplay between trial state fidelity and measurement strategy.
Surprisingly accurate ground-state energies for complex iron-sulfur clusters can be obtained with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) using chemically-motivated mean-field trial wavefunctions, even though the stochastic wavefunction rapidly loses overlap with the trial.
