QERAMAN: An open-source program for calculating resonance Raman spectra based on QUANTUM ESPRESSO
Journal
Computer Physics Communications
Journal Volume
295
Start Page
108967
ISSN
00104655
Date Issued
2024
Author(s)
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 summary: Program Title: QERAMAN CPC Library link to program files: https://doi.org/10.17632/ddcrrrmxw9.1 Developer's repository link: https://github.com/nguyen-group/QERaman Licensing provisions: GNU General Public Licence 3.0 Programming language: Fortran External routines: QUANTUM ESPRESSO V7.2 Nature 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.
Subjects
2d Materials
Electron-phonon Interaction
Electron-photon Interaction
Quantum Espresso
Resonance Raman Spectroscopy
Electron-phonon Interactions
Fortran (programming Language)
Layered Semiconductors
Matrix Algebra
Molybdenum Compounds
Open Source Software
Photons
Raman Scattering
Raman Spectroscopy
Sulfur Compounds
2d Material
Electron Phonon
Electron-photon Interactions
First Order
Matrix Elements
Open Source Projects
Output Data
Quantum Espresso
Resonance Raman Spectra
Resonance Raman Spectroscopy
Electrons
Publisher
Elsevier B.V.
Type
journal article