Interdisciplinary Quantum Materials

We focus on the solid-state theory, quantum simulation, and machine learning for quantum materials.

An open-source program for computing the Raman spectra based on Quantum ESPRESSO

We published an open-source code: “QERaman: An open-source program for calculating resonance Raman spectra based on Quantum ESPRESSO” Comput. Phys. Commun. 295, 108967 (2024) by N. T. Hung, J. Huang, Y. Tatsumi, T. Yang, and R. Saito.

This code is designed for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO.

Features

Electron-photon and electron-phonon matrix elements
1st resonance Raman spectra
Linearly-polarized light
Circularly-polarized light and polar plot
Complex Raman tensor

The open-source code can download at GitHub.

23 Oct 2023

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