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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| j.cplett.2015.07.022.pdf | 4.56 MB | Adobe PDF | 見る/開く |
| タイトル: | Third-order density-functional tight-binding combined with the fragment molecular orbital method |
| 著者: | Nishimoto, Yoshio    https://orcid.org/0000-0001-5581-4712 (unconfirmed)Fedorov, Dmitri G. Irle, Stephan |
| 著者名の別形: | 西本, 佳央 |
| 発行日: | Sep-2015 |
| 出版者: | Elsevier B.V. |
| 誌名: | Chemical Physics Letters |
| 巻: | 636 |
| 開始ページ: | 90 |
| 終了ページ: | 96 |
| 抄録: | We developed the energy and its analytic gradient for the self-consistent-charge density-functional tight-binding method with the third-order expansion (DFTB3) combined with the fragment molecular orbital (FMO) method, FMO-DFTB3. FMO-DFTB3 reproduced full DFTB3 relative stabilities and the optimized structures of three polyalanine isomers. FMO-DFTB3 was applied to optimize a nano flake of cellulose Iβ, consisting of 10 944 atoms, and a good agreement with the experimental structure was obtained. For a cellulose sheet containing 1368 atoms, FMO-DFTB3 was 43.5 times faster than full DFTB3. The binding between sheets and chains in cellulose was elucidated, and two dispersion models were compared. |
| 記述: | Available online 21 July 2015 |
| 著作権等: | © 2015. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ The full-text file will be made open to the public on 21 July 2017 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 This is not the published version. Please cite only the published version. |
| URI: | http://hdl.handle.net/2433/202011 |
| DOI(出版社版): | 10.1016/j.cplett.2015.07.022 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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