DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations

We have developed a computational code, DynaPhoPy, that allow us to extract the microscopic anharmonic phonon properties from molecular dynamics (MD) simulations using the normal-mode-decomposition technique as presented by Sun et al. (2014). Using this code we calculated the quasiparticle phonon frequencies and linewidths of crystalline silicon at different temperatures using both of first-principles and the Tersoff empirical potential approaches. In this work we show the dependence of these properties on the temperature using both approaches and compare them with reported experimental data obtained by Raman spectroscopy (Balkanski et al., 1983; Tsu and Hernandez, 1982).本研究开发了一款名为DynaPhoPy的计算程序，可基于Sun等人（2014）提出的简正模式分解技术，从分子动力学（MD）模拟中提取微观非谐声子特性。借助该程序，我们分别采用第一性原理与Tersoff经验势方法，计算了不同温度下晶体硅的准粒子声子频率与声子线宽。本工作通过两种方法展示了上述特性随温度的变化规律，并将计算结果与已报道的拉曼光谱实验数据（Balkanski等，1983；Tsu与Hernandez，1982）进行了对比。

搜集汇总

背景与挑战

背景概述

该数据集是DynaPhoPy计算代码的发布版本，用于从分子动力学模拟中提取非谐声子准粒子性质，如频率和线宽。它基于正常模式分解技术，并以硅晶体为例验证了方法，适用于计算物理学和分子动力学研究领域。数据集包含代码文件，采用MIT许可证，并作为期刊文章的补充材料。