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physics.chem-ph2020
Development of a fragment kinetic Monte Carlo method for efficient prediction of ionic diffusion in perovskite crystals
Hiroya Nakata
A massively parallel kinetic Monte Carlo (kMC) approach is proposed for simulating ionic migration in a crystal system by introducing the atomic fragmentation scheme (fragment kMC)…
physics.chem-ph2020
Analytic First and Second Derivatives for the Fragment Molecular Orbital Method Combined with Molecular Mechanics
Hiroya Nakata, Dmitri G. Fedorov
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding schem…