Density functional theory for two-dimensional homogeneous materials

DOI10.1007/S00220-021-04240-6MaRDI QIDQ2052689zbMATH OpenOpenAlexFDO

Authors David Gontier, S. Lahbabi, Abdallah Maichine

Publication date 26 November 2021

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

Full work available at URL https://arxiv.org/abs/2102.12987, https://basepub.dauphine.psl.eu/handle/123456789/22350

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)

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.

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Cites work

• scientific article; zbMATH DE number 3792601 (Why is no real title available?)
• scientific article; zbMATH DE number 3533409 (Why is no real title available?)
• scientific article; zbMATH DE number 3622441 (Why is no real title available?)
• scientific article; zbMATH DE number 1151368 (Why is no real title available?)
• scientific article; zbMATH DE number 3018894 (Why is no real title available?)
• A reduced Hartree-Fock model of slice-like defects in the Fermi sea
• Analysis.
• Asymptotische Integration der Differentialgleichung des Thomas-Fermischen Atoms
• Bound states in one and two spatial dimensions
• New results on the moments of the eigenvalues of the Schrödinger Hamiltonian and applications
• On some periodic Hartree-type models for crystals
• The Thomas-Fermi theory of atoms, molecules and solids
• The ionization conjecture in Hartree-Fock theory
• The nonlinear Schrödinger equation for orthonormal functions. II: Application to Lieb-Thirring inequalities
• The thermodynamic limit for a crystal
• Thomas-Fermi type theories for polymers and thin films.

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
• scientific article; zbMATH DE number 4051445 (Why is no real title available?)
• Density functional theory for two-dimensional homogeneous materials with magnetic fields

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