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Article Dans Une Revue Communications in Mathematical Physics Année : 2021

Density Functional Theory for two-dimensional homogeneous materials

Résumé

We study Density Functional Theory models for systems which are transitionally 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 precise 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.

Dates et versions

hal-03158908 , version 1 (04-03-2021)

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David Gontier, Salma Lahbabi, Abdallah Maichine. Density Functional Theory for two-dimensional homogeneous materials. Communications in Mathematical Physics, 2021, ⟨10.1007/s00220-021-04240-6⟩. ⟨hal-03158908⟩
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