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Enumeration of nonequivalent substitutional structures using advanced data structure of binary decision diagram.
Kohei Shinohara1, Atsuto Seko1, Takashi Horiyama2
1Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan.
The Journal of Chemical Physics
|September 16, 2020
Summary
Enumerating derivative structures is crucial for materials science but computationally challenging. This study introduces a zero-suppressed binary decision diagram (ZDD) data structure to efficiently enumerate these atomic configurations, aiding ground state searches.
Area of Science:
- Materials Science
- Computational Physics
- Crystallography
Background:
- Derivative structures, representing nonequivalent atomic arrangements from a primitive cell, are vital for discovering ground states in multicomponent systems.
- Enumerating these derivative structures becomes computationally intensive as system complexity increases, posing a significant challenge for materials discovery.
Purpose of the Study:
- To introduce a novel and efficient method for enumerating derivative structures.
- To overcome the computational limitations associated with large numbers of derivative structures in multicomponent systems.
Main Methods:
- Development and application of a compact data structure: the zero-suppressed binary decision diagram (ZDD).
- Utilizing ZDDs for efficient enumeration of derivative structures derived from common crystal lattices (FCC, HCP).
Main Results:
- Demonstrated significantly improved efficiency in enumerating derivative structures using the ZDD approach.
- Successfully applied the ZDD-based procedure to binary, ternary, and quaternary systems.
Conclusions:
- The ZDD data structure offers a computationally efficient solution for enumerating derivative structures.
- This method is expected to advance computational approaches in materials science and physics, particularly for ground state searches.
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