92 citations · 126 across the 7 of their papers we have counts for
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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…
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
Hongxia Hao, James Shee, Shiv Upadhyay +3
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called…
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…