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arXiv · 1210.7117

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

Christian B. Mendl·Lin Lin
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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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Christian B. Mendl, Lin Lin. 2013-02-26. Towards the Kantorovich dual solution for strictly correlated electrons in atoms and molecules. https://doi.org/10.1103/physrevb.87.125106

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