FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity
FourPhonon is a Boltzmann transport equation and phonon scattering solver, which incorporates four-phonon scattering formalism developed by Ruan group (Dr. Tianli Feng and Dr. Xiulin Ruan). This program, based on ShengBTE platform, can compute four-phonon scattering rates in crystals, give exact solution of linearized phonon BTE and the resulted thermal conductivity. More details can be found in our paper and manual. This software is distributed under GPL-3.0 license.
FourPhonon is built within ShengBTE and has its standalone development. The codes are hosted at GitHub, and you can download the latest distribution from this repository: https://github.com/FourPhonon or
git clone https://github.com/FourPhonon/FourPhonon.gitThe compilation of FourPhonon is the same as the previous ShengBTE: after setting proper paths in arch.make, one can then run make in the Src subdirectory. An executable ShengBTE will appear in the root directory of this distribution.
| Version | Feature | Key Contributors | Reference |
|---|---|---|---|
| v1.0 | FourPhonon original software package | Zherui Han, Xiaolong Yang, Wu Li, Tianli Feng, Xiulin Ruan | Han et al., CPC 270, 108179 (2022) Feng & Ruan, PRB 93, 045202 (2016) Feng et al., PRB 96, 161201 (2017) |
| v1.1 | Sampling acceleration methods | Ziqi Guo, Zherui Han, Guang Lin, Xiulin Ruan | Guo et al., npj Comput. Mater. 10, 31 (2023) Guo et al., npj Comput. Mater. 10, 31 (2024) |
| v1.2 | Iterative solver, TDEP force constants | Zherui Han, Abdulaziz Alkandari, Wenjiang Zhou, Xiulin Ruan | |
| v1.3 | GPU acceleration | Ziqi Guo, Xiulin Ruan, Guang Lin | Guo et al., arXiv:2510.00518 |
| v1.3 | MPI+OpenMP hybrid scheme | Ziqi Guo, Zherui Han, Xiulin Ruan |
- Zherui Han - zrhan@purdue.edu
- Ziqi Guo - gziqi@purdue.edu
- Xiaolong Yang - xiaolongyang1990@gmail.com
- Wu Li - wu.li.phys2011@gmail.com
- Tianli Feng - Tianli.Feng2011@gmail.com
- Wenjiang Zhou - wjzhou@stu.pku.edu.cn
- Abdulaziz Alkandari - aalkanda@purdue.edu
- Guang Lin - guanglin@purdue.edu
- Xiulin Ruan - ruan@purdue.edu
- Wu Li wu.li.phys2011@gmail.com; Jesús Carrete Montaña jcarrete@gmail.com; Nebil A. Katcho nebil.katcho@gmail.com; Natalio Mingo natalio.mingo@cea.fr
References: W. Li et al., Comput Phys Commun 185, 1747 (2014). Please refer to the ShengBTE website.
The iterative solver implemented is based/inspired by [M. Omini and A. Sparavigna, Phys B Condens Matter 212, 101 (1995)] and [G. Fugallo et al., Phys. Rev. B 88, 045430 (2012)]. The TDEP interface is based on its source code, referring to its original paper [O. Hellman et al., Phys. Rev. B 87, 104111 (2013)].
We thank the following scholars for their comments and help during the development of this tool:
- Prof. Jesús Carrete; Prof. Te-Huan Liu
Contributions from third-party are welcomed! (Submit new branch request/pull request)
We acknowledge the NSF CSSI Elements program for its support (award # 2311848).