Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur, Uttar Pradesh 208016, India.
J Chem Phys. 2013 Jun 28;138(24):244112. doi: 10.1063/1.4812319.
The kinetic Monte Carlo (KMC) method is a popular modeling approach for reaching large materials length and time scales. The KMC dynamics is erroneous when atomic processes that are relevant to the dynamics are missing from the KMC model. Recently, we had developed for the first time an error measure for KMC in Bhute and Chatterjee [J. Chem. Phys. 138, 084103 (2013)]. The error measure, which is given in terms of the probability that a missing process will be selected in the correct dynamics, requires estimation of the missing rate. In this work, we present an improved procedure for estimating the missing rate. The estimate found using the new procedure is within an order of magnitude of the correct missing rate, unlike our previous approach where the estimate was larger by orders of magnitude. This enables one to find the error in the KMC model more accurately. In addition, we find the time for which the KMC model can be used before a maximum error in the dynamics has been reached.
动力学蒙特卡罗（KMC）方法是一种常用的建模方法，可以实现对大材料长度和时间尺度的模拟。如果 KMC 模型中缺少与动力学相关的原子过程，那么 KMC 动力学就是错误的。最近，我们首次在 Bhute 和 Chatterjee 的工作中提出了一种用于 KMC 的误差度量方法[J. Chem. Phys. 138, 084103 (2013)]。该误差度量方法是根据在正确动力学中选择缺失过程的概率给出的，需要估计缺失率。在这项工作中，我们提出了一种改进的缺失率估计方法。新方法得到的估计值与正确的缺失率相差一个数量级，而我们之前的方法得到的估计值相差几个数量级。这使得我们能够更准确地找到 KMC 模型中的误差。此外，我们还找到了在动力学中达到最大误差之前可以使用 KMC 模型的时间。
