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:
- Thermal transport calculation for the silicon amorphous using the QHGK method:
Below we illustrate the main features of the code.
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 (c) 2021, Giuseppe Barbalinardo, Zekun Chen, Nicholas W. Lundgren, Davide Donadio
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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