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Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA
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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.
Unreasonable coupled-cluster solutions? This new imaginary-time evolution formalism and energy variance minimization might just save the day.
