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Scalable Thermal Transport from First Principles and Machine Learning Potentials
=================================================================================

**kALDo** is an open-source Python package for computing thermal transport properties of crystalline, disordered, and amorphous materials. It implements the **Boltzmann Transport Equation (BTE)** for crystals and the **Quasi-Harmonic Green-Kubo (QHGK)** method for systems lacking long-range order.

Read the paper on `arXiv <https://arxiv.org/abs/2009.01967>`_.


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   :caption: Getting Started
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   docsource/getting_started.md
   docsource/introduction.ipynb


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   docsource/crystal_presentation.ipynb
   docsource/amorphous_presentation.ipynb


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   docsource/api_forceconstants
   docsource/api_phonons
   docsource/api_conductivity


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   docsource/citations.md
   publications/readme.md


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   docsource/contributing.md


Acknowledgements
================

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We gratefully acknowledge support by the Investment Software Fellowships (grant No. ACI-1547580-479590) of the NSF Molecular Sciences Software Institute (grant No. ACI-1547580) at Virginia Tech. `Explore MolSSI's software projects <https://molssi.org/software-projects/>`_.