Shinohara Kohei, Seko Atsuto, Horiyama Takashi, Ishihata Masakazu, Honda Junya, Tanaka Isao
Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan.
Faculty of Information Science and Technology, Hokkaido University, Sapporo 060-0814, Japan.
J Chem Phys. 2020 Sep 14;153(10):104109. doi: 10.1063/5.0021663.
A derivative structure is a nonequivalent substitutional atomic configuration derived from a given primitive cell. The enumeration of derivative structures plays an essential role in searching for the ground states in multicomponent systems. However, it is computationally difficult to enumerate derivative structures if the number of derivative structures of a target system becomes huge. In this study, we introduce a novel compact data structure of the zero-suppressed binary decision diagram (ZDD) for enumerating derivative structures much more efficiently. We show its simple applications to the enumeration of structures derived from the face-centered cubic and hexagonal close-packed lattices in binary, ternary, and quaternary systems. The present ZDD-based procedure should contribute to computational approaches based on derivative structures in physics and materials science.
衍生结构是从给定原胞导出的不等价替代原子构型。衍生结构的枚举在多组分系统基态搜索中起着至关重要的作用。然而，如果目标系统的衍生结构数量变得巨大，那么枚举衍生结构在计算上就会很困难。在本研究中，我们引入了一种新颖的零抑制二元决策图（ZDD）紧凑数据结构，以便更高效地枚举衍生结构。我们展示了它在二元、三元和四元系统中从面心立方和六方密堆积晶格导出的结构枚举中的简单应用。当前基于ZDD的方法应该有助于物理和材料科学中基于衍生结构的计算方法。
