About

kMCpy code has been developed at CaRe group at the National University of Singapore, Singapore (currently at University of Houston, USA) and currently maintained by DENG group at the National University of Singapore, Singapore. Please consult the section below for information on how to cite kMCpy. Please submit bug and feature request via the GitHub issue tracker.

How to cite

Please cite kMCpy and its implemented methods in your research, we kindly ask you cite the relevant publications:

@article{deng2022fundamental,
      title={Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes},
      author={Deng, Zeyu and Mishra, Tara P and Mahayoni, Eunike and Ma, Qianli and Tieu, Aaron Jue Kang and Guillon, Olivier and Chotard, Jean-No{\"e}l and Seznec, Vincent and Cheetham, Anthony K. and Masquelier, Christian and Gautam, Gopalakrishnan Sai and Canepa, Pieremanuele},
      journal={Nature Communications},
      volume={13},
      number={1},
      pages={1--14},
      year={2022},
      publisher={Nature Publishing Group}
    }

@article{deng2023kmcpy,
      title = {kMCpy: A python package to simulate transport properties in solids with kinetic Monte Carlo},
      journal = {Computational Materials Science},
      volume = {229},
      pages = {112394},
      year = {2023},
      issn = {0927-0256},
      doi = {https://doi.org/10.1016/j.commatsci.2023.112394},
      url = {https://www.sciencedirect.com/science/article/pii/S0927025623003889},
      author = {Zeyu Deng and Tara P. Mishra and Weihang Xie and Daanyal Ahmed Saeed and Gopalakrishnan Sai Gautam and Pieremanuele Canepa},
      }