First-principles interatomic potentials for ten elemental metals via compressed sensing

• Seko, Atsuto

• Takahashi, Akira

• Tanaka, Isao

Abstract

Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a set of density functional theory (DFT) calculations with machine learning techniques have been proposed. One of these methods is to use compressed sensing to derive a sparse representation for the interatomic potential. This facilitates the control of the accuracy of interatomic potentials. In this study, we demonstrate the applicability of compressed sensing to deriving the interatomic potential of ten elemental metals, namely, Ag, Al, Au, Ca, Cu, Ga, In, K, Li, and Zn. For each elemental metal, the interatomic potential is obtained from DFT calculations using elastic net regression. The interatomic potentials are found to have prediction errors of less than 3.5 meV/atom, 0.03 eV/Å, and 0.15 GPa for the energy, force, and the stress tensor, respectively, which enable the accurate prediction of physical properties such as lattice constants and the phonon dispersion relationship.

Journal

• Physical Review B

  Physical Review B 92 (5), 54113-, 2015-08-31

  American Physical Society

Keywords

• Condensed Matter Physics
• Electronic, Optical and Magnetic Materials

Details

• CRID: 1050282810795543680
• NII Article ID: 120005690126
• NII Book ID: AA11187113
• ISSN: 10980121
• ISSN: 1550235X
• DOI: 10.1103/physrevb.92.054113
• HANDLE: 2433/202634
• Web Site: http://link.aps.org/article/10.1103/PhysRevB.92.054113
• Web Site: http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.92.054113/fulltext
• Text Lang: en
• Article Type: journal article
• Data Source:
  • IRDB
  • Crossref
  • CiNii Articles
  • KAKEN