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badge](https://img.shields.io/github/actions/workflow/status/mturiansky/nonrad/ci.yml) [![docs badge](https://readthedocs.org/projects/nonrad/badge/?version=latest)](https://nonrad.readthedocs.io/en/latest/?badge=latest) [![codacy](https://app.codacy.com/project/badge/Grade/97df4e822c2349ff858a756b033c6041)](https://www.codacy.com?utm_source=github.com\u0026amp;utm_medium=referral\u0026amp;utm_content=mturiansky/nonrad\u0026amp;utm_campaign=Badge_Grade) [![codecov](https://codecov.io/gh/mturiansky/nonrad/branch/master/graph/badge.svg?token=N1IXIQK333)](https://codecov.io/gh/mturiansky/nonrad) [![license](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT) [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4274317.svg)](https://doi.org/10.5281/zenodo.4274317)\n\n# NONRAD\n\nAn implementation of the methodology pioneered by [Alkauskas *et al.*](https://doi.org/10.1103/PhysRevB.90.075202) for computing nonradiative recombination rates from first principles.\nThe code includes various utilities for processing first principles calculations and preparing the input for computing capture coefficients.\nMore details on the implementation of the code can be found in [our recent paper]().\nDocumentation for the code is hosted on [Read the Docs](https://nonrad.readthedocs.io/en/latest).\n\n## Installation\nNONRAD is implemented in python and can be installed through `pip`.\nDependencies are kept to a minimum and include standard packages such as `numpy`, `scipy`, and `pymatgen`.\n\n#### With pip\nAs always with python, it is highly recommended to use a virtual environment.\nTo install NONRAD, issue the following command,\n```\n$ pip install nonrad\n```\nor to install directly from github,\n```\n$ pip install git+https://github.com/mturiansky/nonrad\n```\n\n#### Going Fast (*Recommended*)\nNONRAD can use `numba` to accelerate certain calculations.\nIf `numba` is already installed, it will be used;\notherwise, it can be installed by specifying `[fast]` during installation with pip, e.g.\n```\n$ pip install nonrad[fast]\n```\n\n#### For Development\nTo install NONRAD for development purposes, clone the repository\n```\n$ git clone https://github.com/mturiansky/nonrad \u0026\u0026 cd nonrad\n```\nthen install the package in editable mode with development dependencies\n```\n$ pip install -e .[dev]\n```\n`pytest` is used for unittesting.\nTo run the unittests, issue the command `pytest nonrad` from the base directory.\nUnittests should run correctly with and without `numba` installed.\n\n## Usage\nA tutorial notebook that describes the various steps is available [here](https://github.com/mturiansky/nonrad/blob/master/notebooks/tutorial.ipynb).\nThe basic steps are summarized below:\n\n0. Perform a first-principles calculation of the target defect system. A good explanation of the methodology can be found in this [Review of Modern Physics](http://dx.doi.org/10.1103/RevModPhys.86.253). A high quality calculation is necessary as input for the nonradiative capture rate as the resulting values can differ by orders of magnitude depending on the input values.\n1. Calculate the potential energy surfaces for the configuration coordinate diagram. This is facilitated using the `get_cc_structures` function. Extract the relevant parameters from the configuration coordinate diagram, aided by `get_dQ`, `get_PES_from_vaspruns`, and `get_omega_from_PES`.\n2. Calculate the electron-phonon coupling matrix elements, using the method of your choice (see [our paper]() for details on this calculation with `VASP`). Extraction of the matrix elements are facilitated by the `get_Wif_from_wavecars` or the `get_Wif_from_WSWQ` function.\n3. Calculate scaling coefficients using `sommerfeld_parameter` and/or `charged_supercell_scaling`.\n4. Perform the calculation of the nonradiative capture coefficient using `get_C`.\n\n## Contributing\nTo contribute, see the above section on installing [for development](#for-development).\nContributions are welcome and any potential change or improvement should be submitted as a pull request on [Github](https://github.com/mturiansky/nonrad/pulls).\nPotential contribution areas are:\n - [ ] implement a command line interface\n - [ ] add more robust tests for various functions\n\n## How to Cite\nIf you use our code to calculate nonradiative capture rates, please consider citing\n```\n@article{alkauskas_first-principles_2014,\n\ttitle = {First-principles theory of nonradiative carrier capture via multiphonon emission},\n\tvolume = {90},\n\tdoi = {10.1103/PhysRevB.90.075202},\n\tnumber = {7},\n\tjournal = {Phys. Rev. B},\n\tauthor = {Alkauskas, Audrius and Yan, Qimin and Van de Walle, Chris G.},\n\tmonth = aug,\n\tyear = {2014},\n\tpages = {075202},\n}\n```\nand\n```\n@article{turiansky_nonrad_2021,\n\ttitle = {Nonrad: {Computing} nonradiative capture coefficients from first principles},\n\tvolume = {267},\n\tdoi = {10.1016/j.cpc.2021.108056},\n\tjournal = {Comput. Phys. Commun.},\n\tauthor = {Turiansky, Mark E. and Alkauskas, Audrius and Engel, Manuel and Kresse, Georg and Wickramaratne, Darshana and Shen, Jimmy-Xuan and Dreyer, Cyrus E. and Van de Walle, Chris G.},\n\tmonth = oct,\n\tyear = {2021},\n\tpages = {108056},\n}\n```\nIf you use the functionality for the Sommerfeld parameter in 2 and 1 dimensions, then please cite\n```\n@article{turiansky_dimensionality_2024,\n    title = {Dimensionality Effects on Trap-Assisted Recombination: The {{Sommerfeld}} Parameter},\n    shorttitle = {Dimensionality Effects on Trap-Assisted Recombination},\n    author = {Turiansky, Mark E and Alkauskas, Audrius and Van De Walle, Chris G},\n    year = {2024},\n    month = may,\n    journal = {J. Phys.: Condens. Matter},\n    volume = {36},\n    number = {19},\n    pages = {195902},\n    doi = {10.1088/1361-648X/ad2588},\n}\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmturiansky%2Fnonrad","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmturiansky%2Fnonrad","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmturiansky%2Fnonrad/lists"}