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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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Showing 2022Show all

2 papers · 1 filter

quant-ph2022★ 3 cited

Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver

Unpil Baek, Diptarka Hait, James Shee +5

A balanced description of both static and dynamic correlations in electronic systems with nearly degenerate low-lying states presents a challenge for multi-configurational methods…

physics.chem-ph2022★ 1 cited

A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo

John L. Weber, Hung Vuong, Pierre A. Devlaminck +4

Phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium to large-sized molec…