QERaman: An open-source program for calculating resonance Raman spectra based on Quantum ESPRESSO

We present an open-source program QERaman that computes first-order resonance Raman spectroscopy of materials using the output data from Quantum ESPRESSO. Complex values of Raman tensors are calculated based on the quantum description of the Raman scattering from calculations of electron-photon and electron-phonon matrix elements, which are obtained by using the modified Quantum ESPRESSO. Our program also calculates the resonant Raman spectra as a function of incident laser energy for linearly- or circularly-polarized light. Hands-on tutorials for graphene and MoS2 are given to show how to run QERaman. All codes, examples, and scripts are available on the GitHub repository.

本项研究推出一款开源程序QERaman，该程序通过量子ESPRESSO的计算输出数据，实现对材料一阶共振拉曼光谱的计算。程序基于量子描述的拉曼散射计算，得出了电子-光子矩阵元和电子-声子矩阵元，进而计算出拉曼张量的复数值。此外，本程序还能够根据入射激光能量计算共振拉曼光谱，适用于线偏振光和圆偏振光。为演示如何运行QERaman，我们提供了石墨烯和MoS2的手动教程。所有代码、示例和脚本均已发布在GitHub仓库中。