基于多保真度高斯过程的Si：H纳米线经验势发展
Multi-Fidelity Gaussian Process based Empirical Potential Development for Si:H Nanowires
摘要：
在材料建模中，使用经验势的计算速度比第一原理计算快，但结果不如第一原理计算准确。第一原理计算是准确的，但速度慢，计算起来非常昂贵。本文首先采用适用于Tersoff经验势的第一性原理计算方法计算了H-H结合能和H $_2$ -H $_2$相互作用能。第二，估计H-H参数。通过对H-H参数的拟合，得到了材料的力学性能。最后，结合低保真度经验势数据和高保真度第一性原理计算数据，采用多保真度高斯过程回归方法预测了H-H结合能和H $_2$ -H $_2$相互作用能.数值结果证明了经验势的准确性。
英文摘要：
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.
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