README.md

'WPPT': A solver for Wave- and Particle-like Phonon Transport (WPPT)

For any request, please contact the authors.

Authors:

• Zhongwei Zhang [email protected] / [email protected], Institute of Industrial Science, The University of Tokyo
• Sebastian Volz [email protected], LIMMS, CNRS-IIS UMI 2820, The University of Tokyo
• Jie Chen [email protected], Tongji University
• Masahiro Nomura [email protected], Institute of Industrial Science, The University of Tokyo

The code contains three modules:

• NMA: Time-dependent normal mode velocity or displacement calculation.
• PWave: Phonon Wavelet transform for the coherence time distribution, coherence length distribution and phonon decay calculation. (upcoming soon for the coherence length calculation part)
• WPpt: 1) particlelike lifetimes, coherence corrected lifetimes and coherence time; 2) phonon coherence from spectroscopy or MD spectral energy; 3) thermal conductivity calculation including wavelike and particlelike phonons.

The code should have interface to:

• LAMMPS
• GPUMD
• VASP & CP2K & DFTB (in preparing)

Manual:

• Please refers to the online manual.

We are gradually improving the code and creating more examples for friendly use!

Before that please refers to our publications or preprint about the used theories.

• [1] Z. Zhang, Y. Guo, M. Bescond, J. Chen, M. Nomura, and S. Volz, Generalized Decay Law for Particlelike and Wavelike Thermal Phonons, Phys. Rev. B 103, 184307 (2021). Download.
• [2] Z. Zhang, Y. Guo, M. Bescond, J. Chen, M. Nomura, and S. Volz, Heat conduction theory including phonon coherence, Phys. Rev. Lett. 128, 015901 (2022). Download.
• [3] Z. Zhang, Y. Guo, M. Bescond, J. Chen, M. Nomura, and S. Volz, How coherence is governing diffuson heat transfer in amorphous solids, npj Comput. Mater. 8, 96 (2022). Download.
• [4] Z. Zhang, Y. Guo, M. Bescond, M. Nomura, and S. Volz, J. Chen, Assessing Phonon Coherence Using Spectroscopy, arXiv:2206.12172 (2022). Download.

Acknowledgement:

• This project isis partially supported by the grants from the National Natural Science Foundation of China (Grant No. 12205220), Shanghai Pu-jiang Program (Grant No. 22PJ1413700), and the Fundamental Research Funds for the Central Universities (Grant No. 22120220556).
• Zhongwei Zhang also thanks for the support from China Scholarship Council (20018-2020).
• This work is partially supported by CREST JST (Grant Nos. JPMJCR19I1 and JPMJCR19Q3).