Access count of this item: 96
|Title:||Third-order density-functional tight-binding combined with the fragment molecular orbital method|
|Authors:||Nishimoto, Yoshio |
Fedorov, Dmitri G.
|Author's alias:||西本, 佳央|
|Journal title:||Chemical Physics Letters|
|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/|
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|Appears in Collections:||Journal Articles|
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