Analytic theory of finite-size effects in supercell modeling of charged interfaces.

  title={Analytic theory of finite-size effects in supercell modeling of charged interfaces.},
  author={Cong Pan and Shasha Yi and Zhonghan Hu},
  journal={Physical chemistry chemical physics : PCCP},
The Ewald3D sum with the tinfoil boundary condition (e3dtf) evaluates the electrostatic energy of a finite unit cell inside an infinitely periodic supercell. Although it has been used as a de facto standard treatment of electrostatics for simulations of extended polar or charged interfaces, the finite-size effect on simulated properties has yet to be fully understood. There is, however, an intuitive way to quantify the average effect arising from the difference between the e3dtf and Coulomb… 

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