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PreprintCC BY 4.0arXiv

Kohn-Sham models for encapsulated two-dimensional materials

  • Éric Cancès
  • David Gontier
  • Solal Perrin-Roussel
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Abstract

We study Kohn-Sham Density Functional Theory (DFT) models describing the electronic structure of two-dimensional materials placed in a three-dimensional environment, encapsulated between two parallel conducting electrodes. In this geometry, the Dirichlet boundary conditions at the electrodes screen the Coulomb interaction, which becomes effectively short-ranged, of Yukawa type. We prove that some nonlinear Kohn-Sham DFT models are well-posed in this setting, both for periodic materials (such as graphene) and for quasi-periodic materials (such as twisted bilayer graphene and other moiré materials for generic incommensurate twist angles).

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Cite

BibTeXRIS
BibTeX
@misc{cances2026kohnsham,
  title = {{Kohn-Sham models for encapsulated two-dimensional materials}},
  author = {Éric Cancès and David Gontier and Solal Perrin-Roussel},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2606.11785},
  eprint = {2606.11785},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2606.11785},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Kohn-Sham models for encapsulated two-dimensional materials
AU  - Éric Cancès
AU  - David Gontier
AU  - Solal Perrin-Roussel
PY  - 2026
DA  - 2026/10/16
PB  - arXiv
DO  - 10.48550/arxiv.2606.11785
UR  - https://arxiv.org/abs/2606.11785
AB  - We study Kohn-Sham Density Functional Theory (DFT) models describing the electronic structure of two-dimensional materials placed in a three-dimensional environment, encapsulated between two parallel conducting electrodes. In this geometry, the Dirichlet boundary conditions at the electrodes screen the Coulomb interaction, which becomes effectively short-ranged, of Yukawa type. We prove that some nonlinear Kohn-Sham DFT models are well-posed in this setting, both for periodic materials (such as graphene) and for quasi-periodic materials (such as twisted bilayer graphene and other moiré materials for generic incommensurate twist angles).
ER  -