Research paperComputational RamanComputational DFTQR₂-code: An open-source program for double resonance Raman spectraJianqi Huang, Renhui Liu, Ye Zhang, Nguyen Tuan Hung et al.2025·10.1016/j.cpc.2025.110005·arXiv:2505.10041AbstractWe present an open-source program QR₂-code that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR₂-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 QR₂-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR₂-code with that by QERaman code. In QR₂-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.Read more
Graphene example system used in QR₂-code tutorials and Raman calculations.3 characterizationsSimulated Supercell DftCStudied MaterialExpand
MoS₂ monolayer example system mentioned as an available QR₂-code example.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Bulk h-BN example system mentioned as an available QR₂-code example.No measurements recordedSimulated Supercell DftBNStudied MaterialExpand
Research paperComputational RamanComputational DFTQR₂-code: An open-source program for double resonance Raman spectraJianqi Huang, Renhui Liu, Ye Zhang, Nguyen Tuan Hung et al.2025·10.1016/j.cpc.2025.110005·arXiv:2505.10041AbstractWe present an open-source program QR₂-code that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR₂-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 QR₂-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR₂-code with that by QERaman code. In QR₂-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.Read more
Graphene example system used in QR₂-code tutorials and Raman calculations.3 characterizationsSimulated Supercell DftCStudied MaterialExpand
MoS₂ monolayer example system mentioned as an available QR₂-code example.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Bulk h-BN example system mentioned as an available QR₂-code example.No measurements recordedSimulated Supercell DftBNStudied MaterialExpand
Research paperComputational RamanComputational DFTQR₂-code: An open-source program for double resonance Raman spectraJianqi Huang, Renhui Liu, Ye Zhang, Nguyen Tuan Hung et al.2025·10.1016/j.cpc.2025.110005·arXiv:2505.10041AbstractWe present an open-source program QR₂-code that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR₂-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 QR₂-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR₂-code with that by QERaman code. In QR₂-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.Read more
Graphene example system used in QR₂-code tutorials and Raman calculations.3 characterizationsSimulated Supercell DftCStudied MaterialExpand
MoS₂ monolayer example system mentioned as an available QR₂-code example.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Bulk h-BN example system mentioned as an available QR₂-code example.No measurements recordedSimulated Supercell DftBNStudied MaterialExpand
Research paperComputational RamanComputational DFTQR₂-code: An open-source program for double resonance Raman spectraJianqi Huang, Renhui Liu, Ye Zhang, Nguyen Tuan Hung et al.2025·10.1016/j.cpc.2025.110005·arXiv:2505.10041AbstractWe present an open-source program QR₂-code that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR₂-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 QR₂-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR₂-code with that by QERaman code. In QR₂-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.Read more
Graphene example system used in QR₂-code tutorials and Raman calculations.3 characterizationsSimulated Supercell DftCStudied MaterialExpand
MoS₂ monolayer example system mentioned as an available QR₂-code example.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Bulk h-BN example system mentioned as an available QR₂-code example.No measurements recordedSimulated Supercell DftBNStudied MaterialExpand
