Guidelines for creating artificial neural network empirical interatomic potential from first-principles molecular dynamics data under specific conditions and its application to α-Ag2Se

Kohei Shimamura, Shogo Fukushima, Akihide Koura, Fuyuki Shimojo, Masaaki Misawa, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Takashi Matsubara, Shigenori Tanaka

    Research output: Contribution to journalArticlepeer-review

    17 Citations (Scopus)

    Abstract

    First-principles molecular dynamics (FPMD) simulations are highly accurate, but due to their high calculation cost, the computational scale is often limited to hundreds of atoms and few picoseconds under specific temperature and pressure conditions. We present here the guidelines for creating artificial neural network empirical interatomic potential (ANN potential) trained with such a limited FPMD data, which can perform long time scale MD simulations at least under the same conditions. The FPMD data for training are prepared on the basis of the convergence of radial distribution function [g(r)]. While training the ANN using total energy and atomic forces of the FPMD data, the error of pressure is also monitored and minimized. To create further robust potential, we add a small amount of FPMD data to reproduce the interaction between two atoms that are close to each other. ANN potentials for α-Ag2Se were created as an application example, and it has been confirmed that not only g(r) and mean square displacements but also the specific heat requiring a long time scale simulation matched the FPMD and the experimental values. In addition, the MD simulation using the ANN potential achieved over 104 acceleration over the FPMD one. The guidelines proposed here mitigate the creation difficulty of the ANN potential, and a lot of FPMD data sleeping on the hard disk after the research may be put on the front stage again.

    Original languageEnglish
    Article number124303
    JournalJournal of Chemical Physics
    Volume151
    Issue number12
    DOIs
    Publication statusPublished - Sept 28 2019

    ASJC Scopus subject areas

    • General Physics and Astronomy
    • Physical and Theoretical Chemistry

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