591 citations · 7k across the 113 of their papers we have counts for
Showing 2018 · physics.comp-phShow all
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physics.comp-ph2018★ 65 cited
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★ 56 cited
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…
physics.comp-ph2018★ 31 cited
Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo
Mario Motta, Shiwei Zhang
We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies…