Introduction to Accelerated Molecular Dynamics

Danny Perez
Los Alamos National Laboratory
Theoretical Division T-1

A significant problem in the atomistic simulation of materials is that molecular dynamics simulations are limited to microseconds, while important reactions and diffusive events often occur on much longer time scales. Although rate constants for these infrequent events can be computed directly, this requires first knowing the transition state. Often, however, we cannot even guess what events will occur. In this talk, I will discuss the accelerated molecular dynamics approach for treating these complex infrequent-event systems. The idea is to directly accelerate the dynamics to achieve longer times without prior knowledge of the available reaction paths. In some cases, we can achieve time scales with these methods that are many orders of magnitude beyond what is accessible to molecular dynamics. I will present some illustrative examples and recent applications to materials.

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