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1e2ph-spectral

Code for the long-range 1-electron-2-phonon spectral function, accompanies arXiv:2412.09470

https://github.com/mhoutput/1e2ph-spectral

Science Score: 44.0%

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Repository

Code for the long-range 1-electron-2-phonon spectral function, accompanies arXiv:2412.09470

Basic Info
  • Host: GitHub
  • Owner: MHoutput
  • Language: Python
  • Default Branch: main
  • Homepage:
  • Size: 34.3 MB
Statistics
  • Stars: 0
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 1
Created over 1 year ago · Last pushed 10 months ago
Metadata Files
Readme Citation

README.md

Summary

PhonoPy postprocessing code to calculate the 1-electron-2-phonon spectral function from first principles, useful for long-range nonlinear electron phonon interaction

Dependencies

1e2ph-spectral is fully written in Python and requires the following external python libraries: - numpy - scipy - matplotlib - pyyaml - joblib - itertools - warnings

Basic usage

Code

  • main.py reproduces all figures from arXiv:2412.09470. Set recalculate=True to explicitly recalculate the 1-electron-2-phonon spectral functions; otherwise, this data is read from the precalculated results directory.
  • minimal_example.py generates the basic figures for LiF to illustrate the basic usage of the code
  • phonopyReaders.py contains all functions and classes that interface with the PhonoPy data. See minimal_example.py or main.py for example usage.
  • pathsLabels.py contains a method that contains information for the high-symmetry paths of cubic Brillouin zones.

Directories

  • data contains the relevant output data from PhonoPy, ultimately derived from first-principles calculations in VASP.
  • plots contains the figures generated by main.py.
  • results contains .npz files that contain the numerical data of calculated 1-electron-2-phonon spectral functions, which is read by main.py.

Owner

  • Login: MHoutput
  • Kind: user

Citation (citation.cff) 

cff-version: 1.0.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Houtput"
  given-names: "Matthew"
  orcid: "https://orcid.org/0000-0002-7382-6132"
title: "1-electron-2-phonon spectral function"
version: 1.0.0
date-released: 2025-04-29
url: "https://github.com/MHoutput/1e2ph-spectral"

GitHub Events

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Last Year
  • Release event: 1
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  • Pull request event: 3
  • Create event: 7