WEKO3
アイテム
空間群と第一原理計算に基づく結晶構造高速探索アルゴリズムの理論構築とその実装
https://kindai.repo.nii.ac.jp/records/21841
https://kindai.repo.nii.ac.jp/records/21841d4d7411d-6b0b-4dce-8d68-ddfcc8883bbb
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
AA12315376-20210315-0075.pdf (746.9 kB)
|
|
| Item type | ☆紀要論文 / Departmental Bulletin Paper(1) | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2021-06-22 | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | 空間群と第一原理計算に基づく結晶構造高速探索アルゴリズムの理論構築とその実装 | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | Development and Implement of crystal structural search algorithm using crystallographic space group and DFT calculation | |||||||||||||
| 言語 | en | |||||||||||||
| 著者 |
舩島, 洋紀
× 舩島, 洋紀
× 下司, 雅章
|
|||||||||||||
| 言語 | ||||||||||||||
| 言語 | jpn | |||||||||||||
| キーワード | ||||||||||||||
| 主題 | structural search, Density Functional Theory, Density Functional Perturbation Theory, Space Group | |||||||||||||
| 資源タイプ | ||||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||||
| 資源タイプ | departmental bulletin paper | |||||||||||||
| 著者(英) | ||||||||||||||
| 言語 | en | |||||||||||||
| 値 | FUNASHIMA, Hiroki | |||||||||||||
| 著者(英) | ||||||||||||||
| 言語 | en | |||||||||||||
| 値 | GESHI, Masaaki | |||||||||||||
| 著者 所属 | ||||||||||||||
| 値 | 近畿大学工業高等専門学校 総合システム工学科 制御情報コース | |||||||||||||
| 著者 所属 | ||||||||||||||
| 値 | 大阪大学ナノサイエンスデザイン教育センター | |||||||||||||
| 著者所属(翻訳) | ||||||||||||||
| 値 | Kindai University Technical College | |||||||||||||
| 版 | ||||||||||||||
| 出版タイプ | NA | |||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_be7fb7dd8ff6fe43 | |||||||||||||
| 出版者 名前 | ||||||||||||||
| 出版者 | 近畿大学工業高等専門学校 | |||||||||||||
| 書誌情報 |
近畿大学工業高等専門学校研究紀要 en : Research reports Kindai University Technical College 号 14, p. 75-83, 発行日 2021-03-15 |
|||||||||||||
| ISSN | ||||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||||
| 収録物識別子 | 18824374 | |||||||||||||
| 抄録 | ||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||
| 内容記述 | From the viewpoint of design and synthesis of functional materials, it is necessary to handle more data efficiently and effectively due to the diversification of material groups. Even if the materials have the same atomic composition, they have various crystal structures. Each structure has different physical properties. In the first-principles calculation, since the electronic structure can be obtained from the constituent elements and crystal structure, what kind of structure can be taken is an extremely important issue. Several structural search methods have been proposed in the past for this problem. In previous works, for example, evolutionary algorithms, Random Search algorithms, Partial Swarm Optimization (PSO), and genetic algorithms were proposed. On the other hand, the advantages and problems of these methods have been clarified. First of all, the first-principles calculation is generally expensive computational cost depends on the number of atoms in the unit cell in the crystal. As the number of atoms increases, the computational cost becomes enormous. Second, there is no certainty that the final stable structure is really the true stable structure. Although the chemical/genetic algorithm can perform a systematic structural search, there is no guarantee that the most stable structure in a particular generation is the system’s most stable structure. Besides, the method by Random Search is If the initial structure can be generated by covering the possible part in the search space, the most stable can be found with the minimum amount of calculation. On the other hand, the actual material is generally complicated in composition, and " There is no guarantee that the "probable" initial structure can be reliably covered. Therefore, in reality, know-how that utilizes the characteristics unique to the substance to be calculated, such as “bias search”, is required. Therefore, in this study, returning to the basics, we decided to limit the search space and perform calculations efficiently by using the mathematical and physics possibilities of the crystal, that is, the space group in the crystal. | |||||||||||||
| フォーマット | ||||||||||||||
| 内容記述タイプ | Other | |||||||||||||
| 内容記述 | application/pdf | |||||||||||||
