2015年8月

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

PHYSICAL REVIEW B
• Atsuto Seko
• ,
• Akira Takahashi
• ,
• Isao Tanaka

92
5

054113

DOI
10.1103/PhysRevB.92.054113

AMER PHYSICAL SOC

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/angstrom, 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.

Web of Science ® 被引用回数 : 52

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.92.054113
Web of Science