ab_initio_dd2_data

Plotting scripts and raw data supporting the manuscript

A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons.

This repository contains everything needed to reproduce the figures in the main text and supplementary information from compact HDF5 bundles, together with the Quantum ESPRESSO and Perturbo input files used to generate the underlying electron–phonon integrals.

Repository layout

.
├── figures/
│   ├── reproduce_plots.ipynb       Single notebook that reproduces every figure
│   ├── band_plot_data.h5           Bloch-projected polaron band, observables, DiagMC reference
│   ├── band_and_r2_subset.h5       Band convergence with N_k and per-window R² metric
│   ├── frohlich_coupling_scan.h5   D2 / dD2 / DiagMC vs Fröhlich α benchmark
│   ├── phonons_data.h5             Phonon-number distributions for each material
│   ├── wavefunction_data.h5        Wannier/phonon weights along k-path (wavefunction figure)
│   ├── svd_errors/                 SVD truncation error and binding-energy series per material
│   │   ├── lif_e.h5
│   │   ├── lif_h.h5
│   │   ├── anatase.h5
│   │   └── rutile.h5
│   └── *.pdf                       Pre-rendered figures from the manuscript
└── qe_perturbo/                    Quantum ESPRESSO + Perturbo input files
    ├── lif_e/                      LiF, electron polaron
    ├── lif_h/                      LiF, hole polaron
    └── anatase/                    TiO₂ anatase

Each material directory under qe_perturbo/ contains the inputs for the full pipeline (scf/, nscf/, wann/, phonon/, qe2pert/) together with the pseudopotentials in pseudo/.

Reproducing the figures

cd figures
jupyter notebook reproduce_plots.ipynb

Run the cells in order. The notebook reads only the bundled HDF5 files and writes the manuscript PDFs (paper_all_four.pdf, r2_error.pdf, band_and_r2_subset_replot.pdf, phonons.pdf, wavefunction.pdf) into the same directory.

Python dependencies

numpy
scipy
matplotlib
h5py
pandas

Tested with Python 3.10 and 3.12.

• Rutile QE/Perturbo inputs are intentionally not included. The rutile electron–phonon integrals used here were taken directly from the intermediate HDF5 file produced for the rutile calculations in Lafuente-Bartolome et al., Nature Physics (cited as Ref. [15] in the manuscript). Readers wishing to reproduce the rutile pipeline from scratch should consult the data release accompanying that publication.

Citation

A Zenodo DOI will be added here on acceptance.

License

Released under the Apache License 2.0. See LICENSE.

Contact

Questions: Moritz Baumgarten — mbaumgarten@g.harvard.edu.