日本結晶学会誌
Online ISSN : 1884-5576
Print ISSN : 0369-4585
ISSN-L : 0369-4585
特集 結晶学と情報学の融合
X線回折実験とシミュレーションのデータ同化による結晶構造解析
藤堂 眞治常行 真司
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ジャーナル フリー

2020 年 62 巻 1 号 p. 51-55

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Prediction of crystal structure from the chemical composition has been a long-standing challenge in natural science. Although various numerical methods have been developed over the last decades, it remains still tricky to numerically predict crystal structures comprising more than several tens of atoms in the supercell. We propose a new “data assimilation” approach for crystal structure prediction from numerical simulations with support of X-ray diffraction experimental data. We show that even if the experimental data is insufficient for conventional structure analysis, it can still support and substantially accelerate structure simulation.

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© 2020 日本結晶学会
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