Finding well-optimized special quasirandom structures with decision diagram
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 can a set of structures satisfying given constraints 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 (>). 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.
Cite
@article{arxiv.2107.07683,
title = {Finding well-optimized special quasirandom structures with decision diagram},
author = {Kohei Shinohara and Atsuto Seko and Takashi Horiyama and Isao Tanaka},
journal= {arXiv preprint arXiv:2107.07683},
year = {2025}
}