We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale simulations (more than 1 s), unavailable for conventional molecular dynamics. No preliminary information about the system’s potential landscape is needed for the use of this technique. The optimal interatomic potential modification is automatically derived from the previous simulation steps. The average time between adjusted potential energy fluctuations provides an accurate evaluation of physical time during the hyperdynamics simulation. The main application of the presented hyperdynamics method is the study of thermal-induced defects arising in the middle-sized or relatively large atomic systems at low temperatures. To validate the presented method, we apply it to the C₆₀ cage and its derivative C₆₀NH₂. Hyperdynamics leads to the same results as a conventional molecular dynamics, but the former possesses much higher performance and accuracy due to the wider temperature region. The coefficient of acceleration achieves 10⁷ and more.

中文翻译：

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分子超动力学与非正交紧密结合方法：实施和验证

我们介绍了分子超动力学算法及其在非正交紧结合模型NTBM上的实现以及相应的软件。由于其多尺度结构，所提出的方法提供了长时间尺度的模拟（超过1 s），这是常规分子动力学所不具备的。使用此技术不需要有关系统潜在前景的初步信息。最佳的原子间电势修改是从先前的模拟步骤中自动得出的。调整后的势能波动之间的平均时间可提供对超动力学仿真过程中物理时间的准确评估。所提出的超动力学方法的主要应用是研究在低温下中等或相对较大的原子系统中产生的热诱导缺陷。₆₀笼及其衍生物C ₆₀ NH ₂。超动力学导致的结果与常规分子动力学相同，但由于温度范围较宽，前者具有更高的性能和准确性。加速度系数达到10 ⁷以上。