Year: 2026
Type: preprint
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).
Source: arXiv (Cornell University)
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7164317080