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      Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection

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          Abstract

          Approximate exchange–correlation functionals built by modeling in a nonlinear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameter-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than second-order perturbation theory.

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          Most cited references 48

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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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              On the Interaction of Electrons in Metals

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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
                22 May 2018
                07 June 2018
                : 9
                : 11
                : 3137-3142
                Affiliations
                []Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit , De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
                []Institute for Microelectronics and Microsystems (CNR-IMM) , Via Monteroni, Campus Unisalento, 73100 Lecce, Italy
                [§ ]Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia , Via Barsanti, I-73010 Arnesano, Italy
                Author notes
                Article
                10.1021/acs.jpclett.8b01054
                5994725
                29787273
                Copyright © 2018 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
                jz8b01054
                jz-2018-01054k

                Physical chemistry

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