Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling.

Abstract

We outline a hybrid multiscale approach for the construction of ab initio potential energy surfaces (PESs) useful for performing six-dimensional (6D) classical or quantum mechanical molecular dynamics (MD) simulations of diatomic molecules reacting at single crystal surfaces. The algorithm implements concepts from the corrugation reduction procedure, which… (More)

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