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

TL;DR

QERaman is an open-source tool that calculates resonance Raman spectra from Quantum ESPRESSO outputs, enabling detailed analysis of materials' vibrational properties under various laser energies and polarizations.

Contribution

It introduces a new open-source program that computes first-order resonance Raman spectra using quantum-derived Raman tensors from Quantum ESPRESSO data.

Findings

Calculates complex Raman tensors based on quantum electron-photon and electron-phonon interactions.

Generates resonance Raman spectra as a function of laser energy and polarization.

Provides tutorials for graphene and MoS2 to demonstrate application.

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 MoS$_2$ are given to show how to run QERaman. All codes, examples, and scripts are available on the GitHub repository.