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QERaman

An open-source program for computing the first-order resonance Raman spectroscopy. logo

Requirement

QERaman requires Quantum ESPRESSO version >= 7.1

Installation

Step 1: Download the latest version of QERaman inside the main Quantum ESPRESSO directory:

git clone https://github.com/nguyen-group/QERaman.git

Step 2: Go to the source code in the QERaman directory to install the code:

cd QERaman/src
make all

It noted that the reader should do make pw pp ph in the Quantum ESPRESSO directory before make all in the QERaman directory since the Makefile of QERaman is linked to the libraries PW, PP, and PH of Quantum ESPRESSO. The reader can also consider adding the QERaman/bin to the environment variables PATH.

Documentation

The documentation can be found on the GitHub wiki page: https://github.com/nguyen-group/QERaman/wiki. It shows the input variables description for raman.x, bands_mat.x, and ph_mat.x, and also the format of the output files.

References and citing

The theory behind the QERaman code is described in our pre-print:

N. T. Hung, J. Huang, Y. Tatsumi, T. Yang and R. Saito, QERaman: A open-source program for calculating resonance Raman spectroscopy based on Quantum ESPRESSO, Computer Physics Communications 295, 108967 (2024).

https://doi.org/10.1016/j.cpc.2023.108967

The implementation of QERaman is built on the Quantum ESPRESSO package, and the detail of the input variables can be found in the Quantum ESPRESSO book. If you use the QERaman code in your work, please consider citing the Quantum ESPRESSO package and book as well:

https://doi.org/10.1088/0953-8984/21/39/395502 (for Quantum ESPRESSO package)

https://doi.org/10.1201/9781003290964 (for Quantum ESPRESSO book)

Contributors

  • Nguyen Tuan Hung (Tohoku University, Japan)
  • Jianqi Huang (Institute of Metal Research, Chinese Academy of Sciences, China)
  • Yuki Tatsumi (Tohoku University, Japan)
  • Teng Yang (Institute of Metal Research, Chinese Academy of Sciences, China)
  • Riichiro Saito (Tohoku University, Japan)

We are open to contributions from anybody who wants to develop the QERaman. Don't hesitate to contact us using the GitHub discussions page: https://github.com/nguyen-group/QERaman/discussions to discuss your ideas.

License

GNU General Public License (v3)