Towards the Kantorovich dual solution for strictly correlated electrons in atoms and molecules

Abstract

The many-body Coulomb repulsive energy of strictly correlated electrons provides direct information of the exact Hohenberg-Kohn exchange-correlation functional in the strong interaction limit. Until now the treatment of strictly correlated electrons is based on the calculation of co-motion functions with the help of semi-analytic formulations. This procedure is system specific and has been limited to spherically symmetric atoms and strictly 1D systems. We develop a nested optimization method which solves the Kantorovich dual problem directly, and thus facilitates a general treatment of strictly correlated electrons for systems including atoms and small molecules.

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References in corpus (5)

• The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems
• Optimal-transport formulation of electronic density-functional theory
• Strong correlation in Kohn-Sham density functional theory
• Density functional theory for strongly interacting electrons
• One-dimensional Continuum Electronic Structure with the Density Matrix Renormalization Group and Its Implications For Density Functional Theory

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