Wave-packet simulations, regarded as phonon dynamics in the literature, have been used to explore interface conductance problems and to study the frequency-based dynamics of systems of particles. In this work we introduce an extension of the method to improve the postsimulation analysis and to add an energy aspect to the definition of a wave packet. In a wave-packet simulation the most populated frequency activated with the wave packet is known through knowledge of the wave number implemented in the atom displacement equation. The one-to-one correspondence of wave number and frequency is known through the phonon dispersion relation (PDR). We add the temperature dependence of this one-to-one correspondence to the analysis of wave packets through consideration of a temperature-dependent PDR and showed the importance of the temperature-dependent PDR in the wave-packet definition by presenting results considering and neglecting the phenomenon. In addition, the temperature-dependent PDR and the density of states provide us the chance to change the nature of the atomic displacement amplitude as an arbitrary parameter to a tuning knob for the amount of energy it carries and utilize the chance to provide a quantitative measure for the validity of molecular-dynamics simulations considering their classical nature in comparison with the quantum particle picture of phonons.

中文翻译：

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使用能量的量化定义以及与温度相关的声子色散关系和声子密度的状态的声子波包模拟

波包模拟在文献中被视为声子动力学，已被用于探索界面电导问题和研究基于粒子系统的基于频率的动力学。在这项工作中，我们介绍了该方法的扩展，以改进后仿真分析并为波包的定义增加能量方面。在波包模拟中，通过了解原子位移方程中实现的波数，可以知道由波包激活的人口最多的频率。通过声子色散关系（PDR）可以知道波数和频率的一一对应关系。我们通过考虑温度相关的PDR将这种一对一对应关系的温度相关性添加到波包分析中，并通过提出考虑并忽略了结果的结果来表明温度相关PDR在波包定义中的重要性现象。此外，与温度相关的PDR和状态密度为我们提供了机会，将原子位移幅度的性质作为调谐参数的任意参数改变给调谐旋钮，以携带其所携带的能量，并利用该机会提供定量的量度考虑到分子动力学模拟的经典性质与声子的量子粒子图相比较的有效性。