63 citations · 297 across the 17 of their papers we have counts for
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physics.comp-ph2024★ 4 cited
Shifting sands of hardware and software in exascale quantum mechanical simulations
Ravindra Shinde, Claudia Filippi, Anthony Scemama +1
The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. Although the transition from petaflops to exascale comp…
physics.chem-ph2024★ 19 cited
Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
Emiel Slootman, Igor Poltavsky, Ravindra Shinde +4
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces f…