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The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

Abstract : The presently available linear scaling approaches to density-functional tight-binding (DFTB) based on the fragment molecular orbital (FMO) method are severely impacted by the problem of artificial charge transfer due to the self-interaction error (SIE), which hampers the simulation of zwitterionic systems such as biopolymers or ionic liquids. Here we report an extension of FMO-DFTB where we included a long-range corrected (LC) functional designed to mitigate the DFTB SIE, called the FMO-LC-DFTB method, resulting in a robust method which succeeds in simulating zwitterionic systems. Both energy and analytic gradient are developed for the gas phase and the polarizable continuum model of solvation. The scaling of FMO-LC-DFTB with system size N is shown to be almost linear, O(N1.13–1.28), and its numerical accuracy is established for a variety of representative systems including neutral and charged polypeptides. It is shown that pair interaction energies between fragments for two mini-proteins are in excellent agreement with results from long-range corrected density functional theory. The new method was employed in long time scale (1 ns) molecular dynamics simulations of the tryptophan cage protein (PDB: 1L2Y) in the gas phase for four different protonation states and in stochastic global minimum structure searches for 1-ethyl-3-methylimidazolium nitrate ionic liquid clusters containing up to 2300 atoms.
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Submitted on : Friday, November 15, 2019 - 10:36:38 AM
Last modification on : Saturday, September 24, 2022 - 2:30:05 PM

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van Quan Vuong, Yoshio Nishimoto, Dmitri Fedorov, Bobby Sumpter, Thomas Niehaus, et al.. The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding. Journal of Chemical Theory and Computation, 2019, 15 (5), pp.3008-3020. ⟨10.1021/acs.jctc.9b00108⟩. ⟨hal-02364818⟩



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