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- W3215725988 abstract "The advanced data structure of the zero-suppressed binary decision diagram (ZDD) enables us to efficiently enumerate nonequivalent substitutional structures. Not only can the ZDD store a vast number of structures in a compressed manner, but also a set of structures satisfying given constraints can be extracted from the ZDD efficiently. Here, we present a ZDD-based efficient algorithm for exhaustively searching for special quasirandom structures (SQSs) that mimic the perfectly random substitutional structure. We demonstrate that the current approach can extract only a tiny number of SQSs from a ZDD composed of many substitutional structures ($>{10}^{12}$). As a result, we find SQSs that are optimized better than those proposed in the literature. A series of SQSs should be helpful for estimating the properties of substitutional solid solutions. Furthermore, the present ZDD-based algorithm should be useful for applying the ZDD to the other structure enumeration problems." @default.
- W3215725988 created "2021-12-06" @default.
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- W3215725988 date "2021-11-29" @default.
- W3215725988 modified "2023-10-16" @default.
- W3215725988 title "Finding well-optimized special quasirandom structures with decision diagram" @default.
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- W3215725988 doi "https://doi.org/10.1103/physrevmaterials.5.113803" @default.
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