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

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. Program summaryProgram Title:QERamanCPC Library link to program files:https://doi.org/10.17632/ddcrrrmxw9.1Developer's repository link:https://github.com/nguyen-group/QERamanLicensing provisions: GNU General Public Licence 3.0Programming language: FortranExternal routines:Quantum ESPRESSO v7.2Nature of problem: Resonance Raman spectra with first-principles calculations.Solution method: The Raman intensity formula is given by the quantum theory, in which the electron-photon and the electron-phonon matrix elements are obtained from the modified Quantum ESPRESSO package.