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j.cplett.2015.07.022.pdf | 4.56 MB | Adobe PDF | 見る/開く |
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dc.contributor.author | Nishimoto, Yoshio | en |
dc.contributor.author | Fedorov, Dmitri G. | en |
dc.contributor.author | Irle, Stephan | en |
dc.contributor.alternative | 西本, 佳央 | ja |
dc.date.accessioned | 2015-11-30T07:32:30Z | - |
dc.date.available | 2015-11-30T07:32:30Z | - |
dc.date.issued | 2015-09 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/2433/202011 | - |
dc.description | Available online 21 July 2015 | en |
dc.description.abstract | 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. | en |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | en |
dc.rights | © 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/ | en |
dc.rights | 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'. | en |
dc.rights | 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。 | ja |
dc.rights | This is not the published version. Please cite only the published version. | en |
dc.title | Third-order density-functional tight-binding combined with the fragment molecular orbital method | en |
dc.type | journal article | - |
dc.type.niitype | Journal Article | - |
dc.identifier.ncid | AA00602122 | - |
dc.identifier.jtitle | Chemical Physics Letters | en |
dc.identifier.volume | 636 | - |
dc.identifier.spage | 90 | - |
dc.identifier.epage | 96 | - |
dc.relation.doi | 10.1016/j.cplett.2015.07.022 | - |
dc.textversion | author | - |
dc.startdate.bitstreamsavailable | 2017-07-21 | - |
dcterms.accessRights | open access | - |
出現コレクション: | 学術雑誌掲載論文等 |
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