QR$^2$-code: An open-source program for double resonance Raman spectra
Abstract
We present an open-source program, QR-code, that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR-code can calculate not only two-phonon DRR spectra but also single-resonance Raman spectra and defect-induced DRR spectra. For defect-induced DDR spectra, we simply assume that the electron-defect matrix element of elastic scattering is a constant. Hands-on tutorials for graphene are given to show how to run QR-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR-code with that by QERaman code. In QR-code, the energy dispersions of electron and phonon are taken from Quantum ESPRESSO (QE) code, and the electron-phonon matrix element is obtained from the electron-phonon Wannier (EPW) code. All codes, examples, and scripts are available on the GitHub repository.
Cite
@article{arxiv.2505.10041,
title = {QR$^2$-code: An open-source program for double resonance Raman spectra},
author = {Jianqi Huang and Renhui Liu and Ye Zhang and Nguyen Tuan Hung and Huaihong Guo and Riichiro Saito and Teng Yang},
journal= {arXiv preprint arXiv:2505.10041},
year = {2025}
}
Comments
13 pages, 5 figures, 2 tables