# Multi-Fidelity Gaussian Process based Empirical Potential Development for Si:H Nanowires

arXiv: https://arxiv.org/abs/2005.08638 · HTML: https://mlsanity.com/paper/2005.08638/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- First posted on arXiv 11 May 2020.

## Built on by (most cited first, 1 of 1)

- [On Approximating the Dynamic Response of Synchronous Generators via Operator Learning: A Step Towards Building Deep Operator-based Power Grid Simulators](https://mlsanity.com/paper/2301.12538/) (2023)

## Abstract (arXiv)

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 H2-H2 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 H2-H2 interaction energy. Numerical results demonstrate the accuracy of the developed empirical potentials.