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Enumeration of nonequivalent substitutional structures using advanced data structure of binary decision diagram.

Authors :
Shinohara, Kohei
Seko, Atsuto
Horiyama, Takashi
Ishihata, Masakazu
Honda, Junya
Tanaka, Isao
Source :
Journal of Chemical Physics. 9/14/2020, Vol. 153 Issue 10, p1-15. 15p.
Publication Year :
2020

Abstract

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
153
Issue :
10
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
145734165
Full Text :
https://doi.org/10.1063/5.0021663