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Physical Review B
We have developed an accelerated molecular dynamics (MD) method to model atomic-scale rare events. In this method, a smooth histogram of collective variables is first estimated by canonical ensemble molecular dynamics calculations, and then a temperature-dependent boost potential is iteratively constructed to accelerate the MD simulation. This method not only allows us to observe the rare events but also to evaluate the profile of free energy and trial frequency along the reaction coordinate.doi:10.1103/physrevb.85.064303 fatcat:axpsyz6j6jhytlmlwo2jvog6ym