Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

Yoshio Nishimoto; Hiroya Nakata; Dmitri G. Fedorov; Stephan Irle

doi:10.1021/acs.jpclett.5b02490

Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

Yoshio Nishimoto, Hiroya Nakata, Dmitri G. Fedorov, Stephan Irle

Research output: Contribution to journal › Article › peer-review

44 Scopus citations

Abstract

The fully analytic gradient is developed for density-functional tight-binding (DFTB) combined with the fragment molecular orbital (FMO) method (FMO-DFTB). The response terms arising from the coupling of the electronic state to the embedding potential are derived, and the gradient accuracy is demonstrated on water clusters and a polypeptide. The radial distribution functions (RDFs) obtained with FMO-DFTB are found to be similar to those from conventional DFTB, while the computational cost is greatly reduced; for 256 water molecules one molecular dynamics (MD) step takes 73.26 and 0.68 s with full DFTB and FMO-DFTB, respectively, showing a speed-up factor of 108. FMO-DFTB/MD is applied to 100 ps MD simulations of liquid hydrogen halides and is found to reproduce experimental RDFs reasonably well.

Original language	English
Pages (from-to)	5034-5039
Number of pages	6
Journal	Journal of Physical Chemistry Letters
Volume	6
Issue number	24
DOIs	https://doi.org/10.1021/acs.jpclett.5b02490
State	Published - Dec 1 2015
Externally published	Yes

Funding

Y.N. and H.N. were supported by a Research Fellowship of the Japan Society for Promotion of Science for Young Scientists. This work is partially supported by JSPS KAKENHI Grant Number 15H06316 (Grant-in-Aid for Research Activity Startup). D.G.F. acknowledges support of the Next Generation Super Computing Project, Nanoscience Program (MEXT, Japan) and D.G.F. and S.I. thank Computational MaterialsScience Initiative (CMSI, Japan) for financial support. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions about the FMO method.

Funders	Funder number
S.I.
Japan Society for the Promotion of Science	15H06316
Japan Society for the Promotion of Science
Ministry of Education, Culture, Sports, Science and Technology

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10.1021/acs.jpclett.5b02490

Cite this

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abstract = "The fully analytic gradient is developed for density-functional tight-binding (DFTB) combined with the fragment molecular orbital (FMO) method (FMO-DFTB). The response terms arising from the coupling of the electronic state to the embedding potential are derived, and the gradient accuracy is demonstrated on water clusters and a polypeptide. The radial distribution functions (RDFs) obtained with FMO-DFTB are found to be similar to those from conventional DFTB, while the computational cost is greatly reduced; for 256 water molecules one molecular dynamics (MD) step takes 73.26 and 0.68 s with full DFTB and FMO-DFTB, respectively, showing a speed-up factor of 108. FMO-DFTB/MD is applied to 100 ps MD simulations of liquid hydrogen halides and is found to reproduce experimental RDFs reasonably well.",

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Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

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