论文标题
基于高斯流程的多保真基于SI：H纳米线的经验潜在发展
Multi-Fidelity Gaussian Process based Empirical Potential Development for Si:H Nanowires
论文作者
论文摘要
在材料建模中，与第一个原理计算相比，使用经验势的计算速度速度很快，但是结果并不像第一个原理计算一样准确。第一个主要计算是准确的，但很慢，计算非常昂贵。在这项工作中，首先，使用第一个可以应用于Tersoff经验潜力的第一个原理计算来计算H-H型结合能和H $ _2 $ -H $ _2 $相互作用能量。其次，估计H-H参数。拟合H-H参数后，获得了机械性能。最后，为了整合低保真经验潜在数据和来自高保真性第一原则计算的数据，采用多效率高斯过程回归来预测H-H H-H结合能和H $ _2 $ -H $ -H $ _2 $相互作用能量。数值结果证明了开发的经验潜能的准确性。
In material modeling, the calculation speed using the empirical potentials is fast compared to the first principle calculations, but the results are not as accurate as of the first principle calculations. First principle calculations are accurate but slow and very expensive to calculate. In this work, first, the H-H binding energy and H$_2$-H$_2$ interaction energy are calculated using the first principle calculations which can be applied to the Tersoff empirical potential. Second, the H-H parameters are estimated. After fitting H-H parameters, the mechanical properties are obtained. Finally, to integrate both the low-fidelity empirical potential data and the data from the high-fidelity first-principle calculations, the multi-fidelity Gaussian process regression is employed to predict the H-H binding energy and the H$_2$-H$_2$ interaction energy. Numerical results demonstrate the accuracy of the developed empirical potentials.
