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Title: Third-order density-functional tight-binding combined with the fragment molecular orbital method
Authors: Nishimoto, Yoshio  kyouindb  KAKEN_id
Fedorov, Dmitri G.
Irle, Stephan
Author's alias: 西本, 佳央
Issue Date: Sep-2015
Publisher: Elsevier B.V.
Journal title: Chemical Physics Letters
Volume: 636
Start page: 90
End page: 96
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.
Description: Available online 21 July 2015
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/
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'.
This is not the published version. Please cite only the published version. 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。
URI: http://hdl.handle.net/2433/202011
DOI(Published Version): 10.1016/j.cplett.2015.07.022
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