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cond-mat.mtrl-sci2023★ 11 cited
Training models using forces computed by stochastic electronic structure methods
David M. Ceperley, Scott Jensen, Yubo Yang +3
Quantum Monte Carlo (QMC) can play a very important role in generating accurate data needed for constructing potential energy surfaces. We argue that QMC has advantages in terms of…
cond-mat.mtrl-sci2022★ 46 cited
Stable solid molecular hydrogen above 900K from a machine-learned potential trained with diffusion Quantum Monte Carlo
Hongwei Niu, Yubo Yang, Scott Jensen +3
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo…