92 citations · 444 across the 15 of their papers we have counts for
15 papers
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.…
Quantum algorithms for the variational optimization of correlated electronic states with stochastic reconfiguration and the linear method
Mario Motta, Kevin J. Sung, James Shee
Solving the electronic Schrodinger equation for strongly correlated ground states is a long-standing challenge. We present quantum algorithms for the variational optimization of wa…
Programmable Simulations of Molecules and Materials with Reconfigurable Quantum Processors
Nishad Maskara, Stefan Ostermann, James Shee +9
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical…
Optimizing the Regularization in Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory
Kevin Carter-Fenk, James Shee, Martin Head-Gordon
Despite its simplicity and relatively low computational cost, second-order Møller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polar…
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…
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…