3 citations · 4 across the 4 of their papers we have counts for
3 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.…
The Design of New Practical Constraints in Auxiliary-Field Quantum Monte Carlo
John L. Weber, Hung Vuong, Richard A. Friesner +1
We formulate and characterize a new constraint for Auxiliary Field Quantum Monte Carlo (AFQMC) applicable for general fermionic systems, which allows for the accumulation of phase…
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…