First-principles interatomic potentials for ten elemental metals via compressed sensing
First-principles interatomic potentials for ten elemental metals via compressed sensing
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DOI：
10.1103/physrevb.92.054113
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发表时间：
2015-05
影响因子：
3.7
通讯作者：
Atsuto Seko;Akira Takahashi;I. Tanaka
中科院分区：
文献类型：
--
作者：
Atsuto Seko;Akira Takahashi;I. Tanaka
原子间相互作用势在分子动力学等原子模拟中有着广泛的应用。最近，已经提出了将系统的密度泛函理论（DFT）计算与机器学习技术相结合来构建精确的原子间相互作用势的框架。这些方法之一是使用压缩传感来导出原子间势的稀疏表示。这有利于控制原子间相互作用势的精度。在这项研究中，我们证明了压缩传感的适用性，以获得原子间的潜力的十种元素金属，即银，铝，Au，钙，铜，镓，铟，钾，锂和锌。对于每种元素金属，原子间势是从DFT计算使用弹性网络回归。原子间相互作用势对能量、力和应力张量的预测误差分别小于3.5 meV/atom、0.03 eV/AA和0.15 GPa，这使得对晶格常数和声子色散关系等物理性质的准确预测成为可能.
Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic 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/\AA\ 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.