期刊
PHYSICAL REVIEW MATERIALS
卷 2, 期 5, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.2.053802
关键词
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资金
- US Department of Energy, Office of Nuclear Energy
- US Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, through the Scientific Discovery through Advanced Computing (SciDAC) project on Fission Gas Behavior
- National Nuclear Security Administration of the US DOE [DE-AC52-06NA25396]
A massively parallel method to build large transition rate matrices from temperature-accelerated molecular dynamics trajectories is presented. Bayesian Markov model analysis is used to estimate the expected residence time in the known state space, providing crucial uncertainty quantification for higher-scale simulation schemes such as kinetic Monte Carlo or cluster dynamics. The estimators are additionally used to optimize where exploration is performed and the degree of temperature acceleration on the fly, giving an autonomous, optimal procedure to explore the state space of complex systems. The method is tested against exactly solvable models and used to explore the dynamics of C15 interstitial defects in iron. Our uncertainty quantification scheme allows for accurate modeling of the evolution of these defects over timescales of several seconds.
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