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Machine learning potentials for extended systems: a perspective

Published version
Peer-reviewed

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Authors

Csányi, Gábor 

Abstract

Abstract: In the past two and a half decades machine learning potentials have evolved from a special purpose solution to a broadly applicable tool for large-scale atomistic simulations. By combining the efficiency of empirical potentials and force fields with an accuracy close to first-principles calculations they now enable computer simulations of a wide range of molecules and materials. In this perspective, we summarize the present status of these new types of models for extended systems, which are increasingly used for materials modelling. There are several approaches, but they all have in common that they exploit the locality of atomic properties in some form. Long-range interactions, most prominently electrostatic interactions, can also be included even for systems in which non-local charge transfer leads to an electronic structure that depends globally on all atomic positions. Remaining challenges and limitations of current approaches are discussed. Graphic Abstract:

Description

Funder: Georg-August-Universität Göttingen (1018)

Keywords

Regular Article - Computational Methods, Recent Progress and Emerging Trends in Molecular Dynamics

Journal Title

The European Physical Journal B

Conference Name

Journal ISSN

1434-6028
1434-6036

Volume Title

94

Publisher

Springer Berlin Heidelberg