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      Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy

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      The Journal of Physical Chemistry Letters

      American Chemical Society

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          Abstract

          From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is fully nonlocal. This functional is self-interaction free and yields energy densities within the definition of the electrostatic potential of the exchange-correlation hole that are locally accurate and have the correct asymptotic behavior. The model is able to capture strong correlation effects that arise from chemical bond dissociation, without relying on error cancellation. These features, which are usually missed by standard density functional theory (DFT) functionals, are captured by the highly nonlocal structure, which goes beyond the “Jacob’s ladder” framework for functional construction, by using integrals of the density as the key ingredient. Possible routes for obtaining the full exchange-correlation functional by recovering the missing kinetic component of the correlation energy are also implemented and discussed.

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          Most cited references 61

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          A new mixing of Hartree–Fock and local density-functional theories

           Axel D. Becke (1993)
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            Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

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              Insights into current limitations of density functional theory.

              Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties, there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory.
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                Author and article information

                Journal
                J Phys Chem Lett
                J Phys Chem Lett
                jz
                jpclcd
                The Journal of Physical Chemistry Letters
                American Chemical Society
                1948-7185
                05 June 2017
                06 July 2017
                : 8
                : 13
                : 2799-2805
                Affiliations
                Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit , De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
                Author notes
                Article
                10.1021/acs.jpclett.7b01113
                5502414
                28581751
                Copyright © 2017 American Chemical Society

                This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License, which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.

                Categories
                Letter
                Custom metadata
                jz7b01113
                jz-2017-01113f

                Physical chemistry

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