Density functional theory for two-dimensional homogeneous materials

DOI10.1007/S00220-021-04240-6zbMATH Open1480.35175arXiv2102.12987OpenAlexW3214190215MaRDI QIDQ2052689FDOQ2052689

Authors: David Gontier, S. Lahbabi, Abdallah Maichine 

Publication date: 26 November 2021

Published in: Communications in Mathematical Physics (Search for Journal in Brave)

Abstract: We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced equations in the remaining directions. In the Thomas-Fermi model, we prove that there is perfect screening, and provide decay estimates for the electronic density away from the slab. In Kohn-Sham models, we prove that the Pauli principle is replaced by a penalization term in the energy. In the reduced Hartree-Fock model in particular, we prove that the resulting model is well-posed, and provide some properties for the minimizer.

Full work available at URL: https://arxiv.org/abs/2102.12987

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zbMATH Keywords

Hartree-Fock modelThomas-Fermi modelKohn-Sham models

Mathematics Subject Classification ID

Variational methods for elliptic systems (35J50) Nonlinear elliptic equations (35J60) PDEs in connection with quantum mechanics (35Q40)

Cites Work

• Analysis.
• Title not available (Why is that?)
• Bound states in one and two spatial dimensions
• Title not available (Why is that?)
• The Thomas-Fermi theory of atoms, molecules and solids
• Title not available (Why is that?)
• The ionization conjecture in Hartree-Fock theory
• On some periodic Hartree-type models for crystals
• Title not available (Why is that?)
• Title not available (Why is that?)
• The thermodynamic limit for a crystal
• Asymptotische Integration der Differentialgleichung des Thomas-Fermischen Atoms
• New results on the moments of the eigenvalues of the Schrödinger Hamiltonian and applications
• Thomas-Fermi type theories for polymers and thin films.
• A reduced Hartree-Fock model of slice-like defects in the Fermi sea
• The nonlinear Schrödinger equation for orthonormal functions. II: Application to Lieb-Thirring inequalities

Cited In (7)

• Exchange energy for two closed shells generated by a bare Coulomb potential energy \(-Ze^{2}/r\) in the limit of large \(Z\), in two dimensions
• Screening of an applied electric field inside a metallic layer described by the Thomas-Fermi-von Weizsäcker model.
• Application of van der Waals density functionals to two dimensional systems based on a mixed basis approach
• Airy gas model: from three to reduced dimensions
• On density functional theory models for one-dimensional homogeneous materials
• Title not available (Why is that?)
• Density functional theory for two-dimensional homogeneous materials with magnetic fields

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