Third-order density-functional tight-binding combined with the fragment molecular orbital method

被引：31

作者：

Nishimoto, Yoshio ^{[1
,2
]}

Fedorov, Dmitri G. ^{[3
]}

Irle, Stephan ^{[1
,4
]}

机构：

[1] Nagoya Univ, Dept Chem, Nagoya, Aichi 4668602, Japan

[2] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan

[3] Natl Inst Adv Ind Sci & Technol, NMRI, Tsukuba, Ibaraki 3058565, Japan

[4] Nagoya Univ, Inst Transformat BioMol WPI ITbM, Nagoya, Aichi 4668602, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 636卷

关键词：

QUANTUM MONTE-CARLO; SCC-DFTB METHOD; WATER CLUSTERS; AB-INITIO; CHEMISTRY; SIMULATIONS; ENERGIES; BENCHMARK; SYSTEMS;

D O I：

10.1016/j.cplett.2015.07.022

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 I beta, consisting of 10944 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. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：90 / 96

页数：7

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