In this work we compare different implementations of two interatomic potential models, one the empirical Tersoff–Brenner and the other the semi-empirical tight-binding, to be used in the thermal transport study of silicon nanosystems. The calculations are based on molecular dynamics simulations. In the case of Tersoff–Brenner potential, two free software packages were used, while for tight-binding potential, an in-house code was developed. Both approaches require an enormous amount of computing effort, so the use of acceleration tools for adequate performance is crucial. We present a detailed study of each computational tool used: efficiency, advantages and disadvantages, and the results of application to the calculation of thermal conductance of structured silicon nanocrystals subjected to a temperature gradient.

在这项工作中，我们比较了两种原子间电势模型的不同实现方式，一种是经验的Tersoff-Brenner，另一种是半经验的紧密结合，将用于硅纳米系统的热输运研究。该计算基于分子动力学模拟。对于Tersoff-Brenner势，使用了两个免费软件包，而对于紧密约束势，则开发了内部代码。两种方法都需要大量的计算工作，因此使用加速工具来获得足够的性能至关重要。我们对使用的每种计算工具进行了详细的研究：效率，优点和缺点，以及将结果应用于计算温度梯度下结构化硅纳米晶体的热导率的结果。