Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials

Summary

Uses a Gaussian approximation potential trained on ab initio data to compute the temperature-dependent thermal expansion coefficient of graphene via molecular dynamics at a fraction of the cost of ab initio MD.

Keywords

Cite

@article{2021_demiroglu_graphene_thermal_expansion_gap,
  title = {Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials},
  author = {İlker Demiroğlu and Yenal Karaaslan and Tuğbey Kocabaş and Murat Keçeli and Álvaro Vázquez-Mayagoitia and Cem Sevik},
  journal = {J. Phys. Chem. C 125, 14409–14415 (2021)},
  year = {2021}
}