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20182025
most citedOn Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

92 citations · 126 across the 7 of their papers we have counts for

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physics.chem-ph2025

Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes

Hung T. Vuong, Ankit Mahajan, John L. Weber +3

In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems.…