title: Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime.
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.
authors.affiliation: Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit , De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.
authors.forename: Stefan
authors.initials: S
authors.lastname: Vuckovic
authors.affiliation: Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit , De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.
authors.forename: Lucas O
authors.initials: LO
authors.lastname: Wagner
authors.affiliation: Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit , De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.
authors.forename: André
authors.initials: A
authors.lastname: Mirtschink
authors.affiliation: Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit , De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.
authors.forename: Paola
authors.initials: P
authors.lastname: Gori-Giorgi