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首页> 外文期刊>The Journal of Chemical Physics >Activated sampling in complex materials at finite temperature: The properly obeying probability activation-relaxation technique
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Activated sampling in complex materials at finite temperature: The properly obeying probability activation-relaxation technique

机译：在有限温度下在复杂材料中进行激活采样：适当服从概率激活松弛技术

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摘要

While the dynamics of many complex systems is dominated by activated events,there are very few simulation methods that take advantage of this fact.Most of these procedures are restricted to relatively simple systems or,as with the activation-relaxation technique (ART),sample the conformation space efficiently at the cost of a correct thermodynamical description.We present here an extension of ART,the properly obeying probability ART (POP-ART),that obeys detailed balance and samples correctly the thermodynamic ensemble.Testing POP-ART on two model systems,a vacancy and an interstitial in crystalline silicon,we show that this method recovers the proper thermodynamical weights associated with the various accessible states and is significantly faster than molecular dynamics in the simulations of a vacancy below 700 K.
机译：虽然许多复杂系统的动力学主要由激活事件决定，但是很少有利用此事实的仿真方法。这些过程中的大多数都限于相对简单的系统，或者与激活松弛技术（ART）一样，是样本在这里我们提出了ART的扩展，即正确服从概率ART（POP-ART），它服从了详细的平衡并正确采样了热力学集合。在两个模型上测试POP-ART系统，晶体硅中的空位和间隙，我们表明该方法可恢复与各种可及状态相关的适当热力学重量，并且在低于700 K的空位模拟中比分子动力学快得多。

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