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首页> 外文期刊>The Journal of Chemical Physics >Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems
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Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems

机译：动力学激活 - 放松技术的算法发展：访问较大和更复杂系统的长期动力学

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In spite of the considerable computer speed increase of the last decades, long-time atomic simulations remain a challenge and most molecular dynamical simulations are limited to 1 mu s at the very best in condensed matter and materials science. There is a need, therefore, for accelerated methods that can bridge the gap between the full dynamical description of molecular dynamics and experimentally relevant time scales. This is the goal of the kinetic Activation-Relaxation Technique (k-ART), an off-lattice kinetic Monte-Carlo method with on-the-fly catalog building capabilities based on the topological tool NAUTY and the open-ended search method Activation-Relaxation Technique (ART nouveau) that has been applied with success to the study of long-time kinetics of complex materials, including grain boundaries, alloys, and amorphous materials. We present a number of recent algorithmic additions, including the use of local force calculation, two-level parallelization, improved topological description, and biased sampling and show how they perform on two applications linked to defect diffusion and relaxation after ion bombardement in Si. Published by AIP Publishing.
机译：尽管上几十年的计算机速度相当大，但长时间原子模拟仍然是一个挑战，大多数分子动力模拟都限制在炼细和材料科学中的最佳状态。因此，需要一种加速方法，可以弥合分子动力学的完全动态描述与实验相关的时间尺度之间的间隙。这是动力学激活 - 放松技术（K-ART）的目标，这是一种基于拓扑工具Nauty和开放式搜索方法激活 - 飞行目录建筑能力的脱晶型蒙特 - 卡罗方法。放松技术（ART NOUVEAU）已经取得了成功的成功，用于研究复杂材料的长期动力学，包括晶界，合金和非晶材料。我们提出了许多最近的算法添加，包括使用局部力计算，两级并行化，改进拓扑描述，并偏置采样，并展示它们在SI中离子轰击后的缺陷扩散和放松链接的两个应用程序中的执行方式。通过AIP发布发布。

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