Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 7, Pages 3153-3162Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00387
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Funding
- Netherlands Organization for Scientific Research (NWO) through an ECHO grant [717.013.004]
- Netherlands Organization for Scientific Research (NWO) through a Vidi grant [700.59.428]
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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.
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