Arthur F. Voter

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Molecular dynamics simulations starting from different initial conditions are commonly used to mimic the behavior of an experimental ensemble. We show in this article that when a Langevin thermostat is used to maintain constant temperature during such simulations, extreme care must be taken when choosing the random number seeds to prevent statistical(More)
Next-generation high-performance computing will require more scalable and flexible performance prediction tools to evaluate software--hardware co-design choices relevant to scientific applications and hardware architectures. We present a new class of tools called <i>application simulators</i>&#8212;parameterized fast-running proxies of large-scale(More)
Simulating the atomistic evolution of materials over long time scales is a longstanding challenge, especially for complex systems where the distribution of barrier heights is very heterogeneous. Such systems are difficult to investigate using conventional long-time scale techniques, and the fact that they tend to remain trapped in small regions of(More)
Stochastic thermostats commonly used in molecular dynamics trajectories are known, under certain conditions, to exhibit a synchronization effect whereby trajectories initialized at different points in phase space synchronize to a single master trajectory if they are subjected to the same sequence of random forces. We investigate the spatiotemporal(More)
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