Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime

Stefan Vuckovic, Lucas O. Wagner, André Mirtschink, Paola Gori-Giorgi*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Using the dual Kantorovich formulation, we compute the strictly correlated electrons (SCE) functional (corresponding to the exact strong-interaction limit of density functional theory) for the hydrogen molecule along the dissociation curve. We use an exact relation between the Kantorovich potential and the optimal map to compute the comotion function, exploring corrections based on it. In particular, we analyze how the SCE functional transforms in an exact way the electron-electron distance into a one-body quantity, a feature that can be exploited to build new approximate functionals. We also show that the dual Kantorovich formulation provides in a natural way the constant in the Kohn-Sham potential recently introduced by Levy and Zahariev [Phys. Rev. Lett. 2014, 113, 113002] for finite systems.

Original languageEnglish
Pages (from-to)3153-3162
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume11
Issue number7
DOIs
Publication statusPublished - 11 Jun 2015

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