Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution

Mortazavi, Bohayra; Podryabinkin, Evgeny V; Novikov, Ivan S; Rabczuk, Timon; Zhuang, Xiaoying; Shapeev, Alexander V

by Bohayra Mortazavi, Evgeny V Podryabinkin, Ivan S Novikov, Timon Rabczuk, Xiaoying Zhuang, Alexander V Shapeev

Reference:

Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution (Bohayra Mortazavi, Evgeny V Podryabinkin, Ivan S Novikov, Timon Rabczuk, Xiaoying Zhuang, Alexander V Shapeev), Computer Physics Communications, Elsevier, volume 258, 2021.

Bibtex Entry:

@article{mortazavi2021-bte,
  title={Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution},
  author={Mortazavi, Bohayra and Podryabinkin, Evgeny V and Novikov, Ivan S and Rabczuk, Timon and Zhuang, Xiaoying and Shapeev, Alexander V},
  journal={Computer Physics Communications},
  volume={258},
  pages={107583},
  year={2021},
  publisher={Elsevier}
}