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Inertial extended-Lagrangian scheme for solving charge equilibration models

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Abstract

The inertial extended Lagrangian/self-consistent field scheme (iEL–SCF) has been adopted for solving charge equilibration in LAMMPS as part of the reactive force field ReaxFF, which due to the charge conservation constraint requires solving two sets of linear system of equations for the new charges at each molecular dynamics time-step. Therefore, the extended Lagrangian for charge equilibration is comprised of two auxiliary variables for the intermediate charges which serve as an initial guess for the real charges. We show that the iEL–SCF is able to reduce the number of SCF cycles by 50–80% of the original conjugate gradient self-consistent field solver as tested across diverse systems including water, ferric hydroxide, nitramine RDX, and hexanitrostilbene.

Graphical abstract: Inertial extended-Lagrangian scheme for solving charge equilibration models

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Publication details

The article was received on 26 May 2019, accepted on 07 Aug 2019 and first published on 09 Aug 2019


Article type: Paper
DOI: 10.1039/C9CP02979F
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Inertial extended-Lagrangian scheme for solving charge equilibration models

    I. Leven and T. Head-Gordon, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP02979F

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