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High-dimensional potential energy surfaces for molecular simulations: From empiricism to machine learning
O.T. Unke, , S. Patra, S. Käser, M. Meuwly
Published in IOP Publishing Ltd
2020
Volume: 1
   
Issue: 1
Abstract
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods discussed. They include empirical force fields, representations based on reproducing kernels, using permutationally invariant polynomials, neural network-learned representations and combinations thereof. Future directions and potential improvements are discussed primarily from a practical, application-oriented perspective. © 2020 The Author(s).
About the journal
JournalMachine Learning: Science and Technology
PublisherIOP Publishing Ltd
ISSN26322153