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Initiative for Computational Catalysis, Flatiron Institute, New York, NY 10010, USA
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Achieving benchmark-quality coupled-cluster calculations for large molecular systems is now feasible, opening new avenues for high-accuracy quantum chemistry.
Achieving a thermodynamic limit in periodic CCSD calculations reveals benchmark cohesive energies and band gaps with unprecedented accuracy.
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.
