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

Note that we have only uploaded a draft of softeware to this page. The well designed sourcecode will be available soon.

For any request, please contact the authors.

Authors:

• Zhongwei Zhang zhongweizhang123@gmail.com / zhongwei@tongji.edu.cn, Institute of Industrial Science, The University of Tokyo
• Sebastian Volz volz@iis.u-tokyo.ac.jp, LIMMS, CNRS-IIS UMI 2820, The University of Tokyo
• Jie Chen jie@tongji.edu.cn, Tongji University
• Masahiro Nomura nomura@iis.u-tokyo.ac.jp, Institute of Industrial Science, The University of Tokyo

The code contains three modules: (in preparing)

• 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) thermal conductivity calculation including wavelike and particlelike phonons; 3) coherence from spectroscopy. (upcoming soon)

The code should have interface to: (in preparing)

• LAMMPS
• GPUMD
• VASP & CP2K & DFTB

Manual:

• Please refers to the 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. arXiv Prepr. arXiv2110.09750 (2021). Download.
• [3] Z. Zhang, Y. Guo, M. Bescond, J. Chen, M. Nomura, and S. Volz, Strong phase correlation between diffusons governs heat conduction in amorphous silicon. arXiv Prepr. arXiv2110.10487 (2021). Download.

Acknowledgement:

• This work is partially supported by CREST JST (Grant Nos. JPMJCR19I1 and JPMJCR19Q3).
• This project is also supported in part by the National Natural Science Foundation of China (Grant Nos. 12075168 and 11890703), and Science and Technology Commission of Shanghai Municipality (Grant No.19ZR1478600).
• Zhongwei Zhang also thanks for the support from China Scholarship Council (20018-2020).