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

2023/08/11 by Nguyen Tuan Hung, Jianqi Huang, Hung, Nguyen T. +7 · 2 citations
Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Laser-Matter Interactions and Applications #Materials Science (cond-mat.mtrl-sci) #Semiconductor Quantum Structures and Devices #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.48550/arxiv.2308.05900

openalex publication_date 2023/08/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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.

Cited by

• Anisotropic electron-phonon coupling and chiral phonons in van der Waals room temperature ferromagnet Fe₅GeTe₂
• QR²-code: An open-source program for double resonance Raman spectra

Related

• QR²-code: An open-source program for double resonance Raman spectra
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
• Quantum Mechanical Treatment of Stimulated Raman Cross Sections
• Frequency-dependent ab initio Resonance Raman Spectroscopy
• Direct Raman observation of the quantum metric in a quantum magnet