Regular Article - Solid State and Materials
Quasi-dimensional models applied to kinetic and exchange energy density functionals
Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, 73010, Arnesano, Italy
Accepted: 6 July 2021
Published online: 21 July 2021
We investigate the behavior of three-dimensional 3D exchange energy functional of density-functional theory in anisotropic systems with two-dimensional 2D character and 1D character. The local density approximation (LDA), the generalized gradient approximation (GGA), and the meta-GGA behave as functions of quantum well width. We use the infinite-barrier model (IBM) for the quantum well. In the first section, we describe the problem of three-dimensional exchange functional, in the second section we introduce the quasi-2D IBM system, in the third section we introduce the quasi-1D IBM system. Using that an exact-exchange functional provides the correct approach to the true two-dimensional limit, we want to show that the 2D limit can be considered as a constraint on approximate functionals. For the 1D limit case we also propose a new functional obtained with methods completely similar to those of 2D limit.
© The Author(s) 2021
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