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      Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory

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          Abstract

          Exact pieces of information on the adiabatic connection integrand, W λ[ρ], which allows evaluation of the exchange-correlation energy of Kohn–Sham density functional theory, can be extracted from the leading terms in the strong coupling limit (λ → ∞, where λ is the strength of the electron–electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling λ, both numerical and theoretical, confirming that spin effects enter at orders ∼e –√λ.

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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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              Exchange-correlation energy of a metallic surface: Wave-vector analysis

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                Author and article information

                Journal
                J Chem Theory Comput
                J Chem Theory Comput
                ct
                jctcce
                Journal of Chemical Theory and Computation
                American Chemical Society
                1549-9618
                1549-9626
                07 November 2017
                12 December 2017
                : 13
                : 12
                : 6089-6100
                Affiliations
                []Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit , De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
                []Max-Planck Institute for Solid State Research , Heisenbergstrasse 1, 70569 Stuttgart, Germany
                []Departamento de Quimíca and Instituto de Física de la Materia Condensada (IFIMAC), Universidad Autónoma de Madrid , 28049 Madrid, Spain
                Author notes
                Article
                10.1021/acs.jctc.7b00998
                5729548
                29111724
                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.

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                Custom metadata
                ct7b00998
                ct-2017-00998p

                Computational chemistry & Modeling

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