Beyond Classical Molecular Dynamics with Layered Interatomic Potentials

Beyond Classical Molecular Dynamics with Layered Interatomic Potentials | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Beyond Classical Molecular Dynamics with Layered Interatomic Potentials Mitchell Wood, Gabrielle Koknat, Aidan Thompson This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9077430/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted You are reading this latest preprint version Abstract Any prediction that classical molecular dynamics simulations offer is, strictly speaking, a function of the specific Born-Oppenheimer potential used. These are reduced order models of the full electronic-ionic Hamiltonian and leave out important electronic effects that modify the potential energy surface that ions evolve on for the purpose of computational efficiency. Adaptations to the training protocol of machine learned interatomic potentials offer a unique solution to recover these lost degrees of freedom. Sommerfeld (temperature-dependent) potentials are generated that accurately capture high energy neutron damage events in plasma facing materials, a simulation capability that is only possible if efficient interatomic potentials are available. It is found that inclusion of the temperature-dependent potentials yields less peak and residual damage in Tungsten which is attributed to the inelastic scattering of ions that these new potentials capture. Physical sciences/Physics/Condensed-matter physics Physical sciences/Materials science/Theory and computation/Atomistic models Full Text Additional Declarations There is NO Competing Interest. Supplementary Files in.txt LAMMPS Input File WpotT0.0.txt ACE model for ground state WpotT0.5.txt ACE model for excited state Cite Share Download PDF Status: Under Review Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-9077430","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":603879311,"identity":"935c7e35-1351-4b53-88e7-f00aa059fb27","order_by":0,"name":"Mitchell 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