An iterative charge equilibration method (iQEq) replaces the cubic-scaling direct matrix solve in fourth-generation neural network potentials, yielding quadratic scaling and matching dQEq charges and forces in FeCl3-water simulations.
Behler \ and\ author G
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Iterative charge equilibration for fourth-generation high-dimensional neural network potentials
An iterative charge equilibration method (iQEq) replaces the cubic-scaling direct matrix solve in fourth-generation neural network potentials, yielding quadratic scaling and matching dQEq charges and forces in FeCl3-water simulations.