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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 2023Show all

2 papers · 1 filter

quant-ph2023

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…

physics.chem-ph2023★ 21 cited

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…