Py-CCE is a python code suit developed for calculation of radiative and nonradiative resonant energy transfer rate between localized defects.
- It is designed use the outputs of electronic structure codes containing wavefunctions of orbitals and multireferenced localized states of the electrons in the defects.
- Specifically, Py-RET can efficiently utilize the single particle wavefunctions computed in the plane wave basis in Quantum Espresso[https://www.quantum-espresso.org/].
- It can also connect to the quantum defect embedding theory calculations of the many-electron states of defects in solids using Quantum Defect EMbedding Theory- part of the WEST code [https://west-code.org/].
A detailed flowchart of the partial view of how the various components of this code work is given below.
The theory and computational approach is summarized in our recent two publications:
[1] Chattaraj, Swarnabha, Supratik Guha, and Giulia Galli. “First-Principles Investigation of near-Field Energy Transfer between Localized Quantum Emitters in Solids.” Physical Review Research 6, no. 3 (2024): 033170. https://doi.org/10.1103/PhysRevResearch.6.033170.
[2] Chattaraj, Swarnabha, and Giulia Galli. “Energy Transfer between Localized Emitters in Photonic Cavities from First Principles.” Physical Review Research 7, no. 3 (2025): 033229. https://doi.org/10.1103/8h8j-b79r.
Before the installation, make sure that wavefunctions can be extracted parallely from hdf5 files, h5py is compiled with parallel support. The installation can be done using pip
[1] Install pymatgen [https://pymatgen.org/installation.html]
[2] Install py-RET
git clone https://github.com/chattarajs/py-RET
cd py-RET
pip install .
[3] in the py-RET directory, install westpy [https://west-code.org/doc/westpy/latest/installation.html]
Refer to the github-page [https://chattarajs.github.io/py-RET/] for detailed documentation and usage examples. Also please check the example scripts in the examples/ directory.
Swarnabha Chattaraj (schattaraj@anl.gov)
Giulia Galli (gagalli@uchicago.edu)
Development of this code was supported by the U.S. Department of Energy, Office of Science, for support of microelectronics research at the Extreme Lithography & Materials Innovation Center (ELMIC), under Contract No. DE-AC0206CH11357.