Deep Potential: A General Representation of a Many-Body Potential Energy Surface

DOI10.4208/cicp.OA-2017-0213zbMath1488.81038arXiv1707.01478OpenAlexW3101568640MaRDI QIDQ5159341

Jiequn Han, Linfeng Zhang, Roberto Car, E. Weinan

Publication date: 27 October 2021

Published in: Communications in Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1707.01478

zbMATH Keywords

potential energy surfacemolecular simulationdeep learning

Mathematics Subject Classification ID

Artificial intelligence (68T99) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Uses Software

• Quantum Espresso
• ImageNet
• Adam
• i-pi
• ReaxFF

Cites Work

• Unnamed Item
• Fast parallel algorithms for short-range molecular dynamics
• A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble