Dresden 2017 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 29: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - III
MM 29.1: Invited Talk
Tuesday, March 21, 2017, 10:30–11:00, GER 38
Including spin effects in the strong-coupling limit of DFT — •Paola Gori-Giorgi1, Juri Grossi1, Derk Pieter Kooi1, Klaas Giesbertz1, Michael Seidl1, Aron Cohen2, and Paula Mori-Sanchez3 — 1Vrije Universiteit Amsterdam, The Netherlands — 2University of Cambridge, UK — 3Universidad Autonoma de Madrid, Spain
The exact strong-coupling limit of density functional theory (DFT) reveals a different mathematical structure with respect to the one of traditional approximations for the exchange-correlation (xc) functional: instead of the local density, local density gradients, or quantities related to the Kohn-Sham orbitals, some integrals of the density appear in this limit. In the recent years, xc functionals directly inspired to this mathematical structure have been constructed and implemented in an efficient way. However, the leading terms (exact or approximate) in the strong-coupling limit of DFT are intrinsically semiclassical and, as such, do not incorporated the spin dependence. In this talk, I will present the first study on the incorporation of the spin-dependence in the exact strong-coupling limit in simple one-dimensional cases. I will then discuss approximations for our findings and routes to the construction of spin-dependent xc functionals for strong coupling. Comparison with exact calculations for the Hohenberg-Kohn functional in the strong-coupling regime confirms the accuracy of our expressions for the leading terms.