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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…
physics.chem-ph2012★ 20 cited
Minimum Energy Pathways via Quantum Monte Carlo
Sebastiano Saccani, Claudia Filippi, Saverio Moroni
We perform quantum Monte Carlo (QMC) calculations to determine minimum energy pathways of simple chemical reactions, and compare the computed geometries and reaction barriers with…