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Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding
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- Yoshio Nishimoto
- Fukui Institute for Fundamental Chemistry, Kyoto University 1 , 34-4 Takano Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103, Japan
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- Dmitri G. Fedorov
- Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST) 2 , 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
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Description
<jats:p>The exactly analytic gradient is derived and implemented for the fragment molecular orbital (FMO) method combined with density-functional tight-binding (DFTB) using adaptive frozen orbitals. The response contributions which arise from freezing detached molecular orbitals on the border between fragments are computed by solving Z-vector equations. The accuracy of the energy, its gradient, and optimized structures is verified on a set of representative inorganic materials and polypeptides. FMO-DFTB is applied to optimize the structure of a silicon nano-wire, and the results are compared to those of density functional theory and experiment. FMO accelerates the DFTB calculation of a boron nitride nano-ring with 7872 atoms by a factor of 406. Molecular dynamics simulations using FMO-DFTB applied to a 10.7 μm chain of boron nitride nano-rings, consisting of about 1.2 × 106 atoms, reveal the rippling and twisting of nano-rings at room temperature.</jats:p>
Journal
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 148 (6), 064115-, 2018-02-14
AIP Publishing
