论文标题
Euphonic：来自力常数和声子特性的可视化工具的无弹性中子散射模拟
Euphonic: inelastic neutron scattering simulations from force constants and visualisation tools for phonon properties
论文作者
论文摘要
复杂系统的振动非弹性中子散射光谱的解释通常依赖于理论模型的伴随模拟。 AB-Initio代码通常会产生力常数，但是与实验光谱直接比较需要其他步骤。在现代光谱仪上，由于收集的数据量较大，这是一项计算昂贵的任务。此外，工作流程通常很麻烦，因为仿真软件和实验数据分析软件通常不容易相互接口。在这里提出了一个新软件包。 Euphonic是一种可靠，易于使用和计算高效的工具，该工具旨在集成到实验软件中，并能够直接与AB-Initio代码的力常数矩阵输出接口。
Interpretation of vibrational inelastic neutron scattering spectra of complex systems is frequently reliant on accompanying simulations from theoretical models. Ab-initio codes can routinely generate force constants, but additional steps are required for direct comparison to experimental spectra. On modern spectrometers this is a computationally expensive task due to the large data volumes collected. In addition, workflows are frequently cumbersome as the simulation software and experimental data analysis software often do not easily interface to each other. Here a new package, Euphonic, is presented. Euphonic is a robust, easy to use and computationally efficient tool designed to be integrated into experimental software and able to interface directly with the force constant matrix output of ab-initio codes.
