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Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

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† ‡ †Department of Chemistry and ‡Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Nagoya 464-8602, Japan
§ Nanosystem Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8565, Japan
*Phone: +81 (0)29 851-5426. Email: [email protected]
*Phone: +81 (0)52 747-6397. Email: [email protected]
Cite this: J. Chem. Theory Comput. 2014, 10, 11, 4801–4812
Publication Date (Web):September 22, 2014
https://doi.org/10.1021/ct500489d
Copyright © 2014 American Chemical Society
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    Abstract

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    We developed the energy and its gradient for the self-consistent-charge density-functional tight-binding (DFTB) method, combined with the fragment molecular orbital (FMO) approach, FMO-DFTB, including an optional a posteriori treatment for dispersion interaction, and evaluated its accuracy as well as computational efficiency for a set of representative systems: polypeptides, a DNA segment, and a small protein. The error in the total energy of FMO-DFTB versus full SCC-DFTB was below 1 kcal/mol for the polyalanine system consisting of about 2000 atoms partitioned into fragments containing 2 residues, and the optimized structures had root-mean-square deviations below 0.1 Å. The scaling of FMO-DFTB with the system size N is only marginally larger than linear [O(N1.2) in the worst case]. A parallelization efficiency of 94% was achieved using 128 CPU cores, and we demonstrate the applicability of FMO-DFTB for systems containing more than one million atoms by performing a geometry optimization of a fullerite cluster.

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