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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 · 105 across the 5 of their papers we have counts for

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physics.comp-ph2018

Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition

Mario Motta, James Shee, Shiwei Zhang +1

We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo (AFQMC) calculations for the electronic structure problem. The technique uses a nested low-rank f…

physics.comp-ph2018

Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units

James Shee, Evan J. Arthur, Shiwei Zhang +2

We present an implementation of phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms of matrix…