An open-source program for computing the Raman spectra based on Quantum ESPRESSO
We published an open-source code: “QERaman: An open-source program for calculating resonance Raman spectra based on Quantum ESPRESSO” Comput. Phys. Commun. 295, 108967 (2024) by N. T. Hung, J. Huang, Y. Tatsumi, T. Yang, and R. Saito.
This code is designed for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO.
Features
- Electron-photon and electron-phonon matrix elements
- 1st resonance Raman spectra
- Linearly-polarized light
- Circularly-polarized light and polar plot
- Complex Raman tensor
The open-source code can download at GitHub.