/kaldo

Anharmonic Lattice Dynamics

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

CircleCI codecov licence documentation

kALDo is a modern Python-based software that implements both the Boltzmann Transport equation (BTE) and the Quasi-Harmonic Green Kubo (QHGK) method, which runs on GPUs and CPUs using Tensorflow. More details can be found on the kALDo website here.

You can run kALDO on Google Colab as a playground:

  • Thermal transport calculation for the silicon crystal using the BTE: Open In Colab
  • Thermal transport calculation for the silicon amorphous using the QHGK method: Open In Colab

Below we illustrate the main features of the code.

Reference Paper

Barbalinardo, G.; Chen, Z.; Lundgren, N. W.; Donadio, D. Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids. J Appl Phys 2020, 128 (13), 135104–135112. https://doi.org/10.1063/5.0020443

also available open access on ArXiv: https://arxiv.org/abs/2009.01967

Copyright

Copyright (c) 2020, Giuseppe Barbalinardo, Zekun Chen, Nicholas W. Lundgren, Davide Donadio

Acknowledgements

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.

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