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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 2020Show all

2 papers · 1 filter

physics.chem-ph2020★ 9 cited

The Role of High-Order Electron Correlation Effects in a Model System for Non-valence Correlation-bound Anions

Shiv Upadhyay, Amanda Dumi, James Shee +1

The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding ene…

physics.chem-ph2020

Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo

Benjamin Rudshteyn, Dilek Coskun, John L. Weber +5

Transition metal complexes are ubiquitous in biology and chemical catalysis, yet they remain difficult to accurately describe with ab initio methods due to the presence of a large…