Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis
Computing in Science & Engineering(2019)
Abstract
Reactive molecular dynamics (MD) simulation is a powerful research tool for describing chemical reactions. We eliminate the speed-limiting charge iteration in MD with a novel extended-Lagrangian scheme. The extended-Lagrangian reactive MD (XRMD) code drastically improves energy conservation while substantially reducing time-to-solution. Furthermore, we introduce a new polarizable charge equilibrat...
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Key words
Computational modeling,Multithreading,Mathematical model,Materials science and technology,Numerical models,Computer science,Predictive models
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