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Stress and heat flux via automatic differentiation
Machine Learning Group, Technische Universität Berlin, Berlin, Germany; BIFOLD–Berlin Institute for the Foundations of Learning and Data, Berlin, Germany; The NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society and Humboldt University, Berlin, Germany.ORCID iD: 0000-0002-1270-3016
Machine Learning Group, Technische Universität Berlin, Berlin, Germany; BIFOLD–Berlin Institute for the Foundations of Learning and Data, Berlin, Germany.ORCID iD: 0000-0002-6234-4736
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-7132-039X
2023 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 159, no 17, article id 174105Article in journal (Refereed) Published
Abstract [en]

Machine-learning potentials provide computationally efficient and accurate approximations of the Born–Oppenheimer potential energy surface. This potential determines many materials properties and simulation techniques usually require its gradients, in particular forces and stress for molecular dynamics, and heat flux for thermal transport properties. Recently developed potentials feature high body order and can include equivariant semi-local interactions through message-passing mechanisms. Due to their complex functional forms, they rely on automatic differentiation (AD), overcoming the need for manual implementations or finite-difference schemes to evaluate gradients. This study discusses how to use AD to efficiently obtain forces, stress, and heat flux for such potentials, and provides a model-independent implementation. The method is tested on the Lennard-Jones potential, and then applied to predict cohesive properties and thermal conductivity of tin selenide using an equivariant message-passing neural network potential.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2023. Vol. 159, no 17, article id 174105
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Identifiers
URN: urn:nbn:se:liu:diva-199187DOI: 10.1063/5.0155760ISI: 001098536100004PubMedID: 37921248OAI: oai:DiVA.org:liu-199187DiVA, id: diva2:1812010
Funder
EU, Horizon 2020, 740233Swedish Research Council, 2020-04630Swedish Research Council, 2022-06725Knut and Alice Wallenberg Foundation
Note

Funding: M.F.L. was supported by the German Ministry for Education and Research BIFOLD program (Ref. Nos. 01IS18025A and 01IS18037A), and by the TEC1p Project (ERC Horizon 2020 Grant No. 740233). M.F.L. would like to thank Samuel Schoenholz and Niklas Schmitz for c [01IS18025A, 01IS18037A, 740233]; German Ministry for Education and Research BIFOLD program [01IS18025A, 01IS18037A]; Federal Ministry of Education and Research (BMBF) [2020-04630]; Swedish Research Council (VR); Swedish e-Science Research Centre (SeRC) [2022-06725]; Knut and Alice Wallenberg Foundation at the National Supercomputer Centre (NSC) - Swedish Research Council

Available from: 2023-11-15 Created: 2023-11-15 Last updated: 2023-12-06

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Knoop, Florian

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4142434445464744 of 78
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