论文标题
Dynasor-从分子动力学模拟中提取动力学结构因子和电流相关函数的工具
DYNASOR -- A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations
论文作者
论文摘要
对于许多结晶材料而言，晶格动力学的扰动处理在广泛成功中，其适用性受到强烈的抗谐波系统，亚稳态晶体结构和液体的限制。但是，可以使用相关函数通过分子动力学（MD）模拟来访问这些系统的完整动力学，该函数包括提供直接桥梁实验的动力结构因子。为了简化相关函数的分析，此处的Dynasor软件包被视为一种灵活，有效的工具，可以计算静态和动态结构因子，当前相关函数以及MD轨迹的部分相关功能。 Dynasor代码可以处理几个主要开源MD软件包的输入，并且由于其C/Python结构，可以很容易地扩展以支持其他代码。通过固体和液体单一和多组分系统的示例来证明快速剂的效用。特别是，强调提取声子频率和寿命的全温度依赖性的可能性。
Perturbative treatments of the lattice dynamics are widely successful for many crystalline materials, their applicability is, however, limited for strongly anharmonic systems, metastable crystal structures and liquids. The full dynamics of these systems can, however, be accessed via molecular dynamics (MD) simulations using correlation functions, which includes dynamical structure factors providing a direct bridge to experiment. To simplify the analysis of correlation functions, here the dynasor package is presented as a flexible and efficient tool that enables the calculation of static and dynamical structure factors, current correlation functions as well as their partial counterparts from MD trajectories. The dynasor code can handle input from several major open source MD packages and thanks to its C/Python structure can be readily extended to support additional codes. The utility of dynasor is demonstrated via examples for both solid and liquid single and multi-component systems. In particular, the possibility to extract the full temperature dependence of phonon frequencies and lifetimes is emphasized.
