Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory

Juri Grossi, Derk P. Kooi, Klaas J.H. Giesbertz, Michael Seidl, Aron J. Cohen, Paula Mori-Sánchez, Paola Gori-Giorgi*

*Corresponding author for this work

Research output: Contribution to JournalArticle

Abstract

Exact pieces of information on the adiabatic connection integrand, λ, which allows evaluation of 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.

Original languageEnglish
Pages (from-to)6089-6100
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume13
Issue number12
DOIs
Publication statusPublished - 12 Dec 2017

    Fingerprint

Cite this