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FEP-DMC

First-principles electron-phonon diagrammatic Monte Carlo simulation package, see paper:

Y. Luo, J. Park, and M. Bernardi,
First-principles diagrammatic Monte Carlo for electron–phonon interactions and polaron,
Nature Physics 21, 1275–1282 (2025).
https://doi.org/10.1038/s41567-025-02954-1

Data sets

All the raw data and figure generating processes are included in dataset/ for all the figures in our paper.

Demo

We provide a minimal demonstration on calculating the polaron formation energy in electrons of LiF in example/.
To reproduce the calculations, please follow example/README.md.

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