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Kohn-Sham models for encapsulated two-dimensional materials

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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 moir\'e materials for generic incommensurate twist angles).

years

2026 1

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UNVERDICTED 1

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Relaxation of Incommensurate Structures via Quantum Models

physics.comp-ph · 2026-06-30 · unverdicted · novelty 6.0

Introduces a variational quantum model for relaxing incommensurate systems, proposes an anisotropic scattering approximation with proven exponential convergence, and validates via numerics showing domain-wall effects on the spectrum.

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  • Relaxation of Incommensurate Structures via Quantum Models physics.comp-ph · 2026-06-30 · unverdicted · none · ref 6 · internal anchor

    Introduces a variational quantum model for relaxing incommensurate systems, proposes an anisotropic scattering approximation with proven exponential convergence, and validates via numerics showing domain-wall effects on the spectrum.