Machine Learning in Computational Surface Science and Catalysis: Case Studies on Water and Metal-Oxide Interfaces.

ABSTRACT: The goal of many computational physicists and chemists is the ability to bridge the gap between atomistic length scales of about a few multiples of an Ångström (Å), i. e., 10^-10 m, and meso- or macroscopic length scales by virtue of simulations. The same applies to timescales. Machine learning techniques appear to bring this goal into reach. This work applies the recently published on-the-fly machine-learned force field techniques using a variant of the Gaussian approximation potentials combined with Bayesian regression and molecular dynamics as efficiently implemented in the Vienna ab initio simulation package, VASP. The generation of these force fields follows active-learning schemes. We apply these force fields to simple oxides such as MgO and more complex reducible ox

SUBMITTER: Li X 

PROVIDER: S-EPMC7793815 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature