How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation.

@article{Hussain2022HowTQ,
  title={How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation.},
  author={Sarwar Hussain and Amir Haji-Akbari},
  journal={The Journal of chemical physics},
  year={2022},
  volume={156 5},
  pages={
          054503
        }
}
Finite size artifacts arise in molecular simulations of nucleation when critical nuclei are too close to their periodic images. A rigorous determination of what constitutes too close is, however, a major challenge. Recently, we devised rigorous heuristics for detecting such artifacts based on our investigation of how system size impacts the rate of heterogeneous ice nucleation [S. Hussain and A. Haji-Akbari, J. Chem. Phys. 154, 014108 (2021)]. We identified the prevalence of critical nuclei… 

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