92 citations · 105 across the 5 of their papers we have counts for
7 papers · 1 filter
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.…
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…
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…
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…
Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo
James Shee, Evan J. Arthur, Shiwei Zhang +2
The energy gap between the lowest-lying singlet and triplet states is an important quantity in chemical photocatalysis, with relevant applications ranging from triplet fusion in op…
On 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
James Shee, Benjamin Rudshteyn, Evan J. Arthur +3
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correl…