249 citations · 262 across the 36 of their papers we have counts for
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math.NA2021
QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned Interatomic Potentials
Huajie Chen, Christoph Ortner, Yangshuai Wang
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional of…
physics.comp-ph2021
Adaptive Multigrid Strategy for Geometry Optimization of Large-Scale Three Dimensional Molecular Mechanics
Kejie Fu, Mingjie Liao, Yangshuai Wang +2
In this paper, we present an efficient adaptive multigrid strategy for the geometry optimization of large-scale three dimensional molecular mechanics. The resulting method can achi…