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

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… (More)
DOI: 10.1021/acs.jpclett.5b02490

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Cite this paper

@article{Nishimoto2015LargeScaleQM, title={Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method.}, author={Yoshio Nishimoto and Hiroya Nakata and Dmitri G. Fedorov and Stephan Irle}, journal={The journal of physical chemistry letters}, year={2015}, volume={6 24}, pages={5034-9} }