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Density Functional Theory for two-dimensional homogeneous materials with magnetic fields

Gontier, David; Lahbabi, Salma; Maichine, Abdallah (2022), Density Functional Theory for two-dimensional homogeneous materials with magnetic fields. https://basepub.dauphine.psl.eu/handle/123456789/23725

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Type
Document de travail / Working paper
Date
2022
Series title
Cahier de recherche CEREMADE, Université Paris Dauphine-PSL
Published in
Paris
Pages
19
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Author(s)
Gontier, David cc
CEntre de REcherches en MAthématiques de la DEcision [CEREMADE]
Lahbabi, Salma
Ecole Nationale Supérieure d'Electricité et de Mécanique [Casablanca] [ENSEM]
Maichine, Abdallah
Université Mohammed VI Polytechnique [Ben Guerir] [UM6P]
Abstract (EN)
This paper studies DFT models for homogeneous 2D materials in 3D space, under a constant perpendicular magnetic field. We show how to reduce the three-dimensional energy functional to a one-dimensional one, similarly as in our previous work. This is done by minimizing over states invariant under magnetic translations and that commute with the Landau operator. In the reduced model, the Pauli principle no longer appears. It is replaced by a penalization term in the energy.