Fermionic statistics in the strongly correlated limit of Density Functional Theory

2017/09/30 by Juri Grossi, Grossi, Juri, Derk P. Kooi +11
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.str-el #physics.chem-ph

paper · pdf · doi:10.48550/arxiv.1710.00237

arxiv created 2017/09/30 · arxiv updated 2017/10/03

Abstract

Exact pieces of information on the adiabatic connection integrand W_λ[ρ], which allows to evaluate the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong coupling limit (λ→∞, where λ is the strength of the electron-electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the fermionic statistics at large coupling λ, both numerical and theoretical, confirming that spin effects enter at orders ∼ e^-√λ.

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