Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

Journal of Chemical Theory and Computation
Andreas W GötzLucas Visscher

Abstract

We have tested the performance of a large set of kinetic energy density functionals of the local density approximation (LDA), the gradient expansion approximation (GEA), and the generalized gradient approximation (GGA) for the calculation of interaction energies within a subsystem approach to density functional theory. Our results have been obtained with a new implementation of interaction energies for frozen-density embedding into the Amsterdam Density Functional program. We present data for a representative sample of 39 intermolecular complexes and 15 transition metal coordination compounds with interaction energies spanning the range from -1 to -783 kcal/mol. This is the first time that kinetic energy functionals have been tested for such strong interaction energies as the ligand-metal bonds in the investigated coordination compounds. We confirm earlier work that GGA functionals offer an improvement over the LDA and are particularly well suited for weak interactions like hydrogen bonds. We do, however, not find a particular reason to prefer any of the GGA functionals over another. Functionals derived from the GEA in general perform worse for all of the weaker interactions and cannot be recommended. An unexpectedly good perfo...Continue Reading

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Citations

Sep 2, 2020·Acta Crystallographica. Section A, Foundations and Advances·Niccolò RicardiTomasz Adam Wesolowski
Feb 2, 2010·The Journal of Chemical Physics·S Maya BeyhanLucas Visscher
May 3, 2011·The Journal of Chemical Physics·Jason D GoodpasterThomas F Miller
Dec 24, 2011·The Journal of Chemical Physics·Michele Pavanello, Johannes Neugebauer
Aug 3, 2014·The Journal of Chemical Physics·Ruslan KevorkyantsMichele Pavanello
Feb 20, 2015·Journal of Computational Chemistry·Nils MiddendorfSebastian Höfener
Jul 17, 2015·The Journal of Chemical Physics·Simon J BennieFrederick R Manby
Jun 4, 2017·The Journal of Chemical Physics·Tanner CulpittSharon Hammes-Schiffer
Apr 6, 2013·The Journal of Chemical Physics·S LaricchiaF Della Sala
Nov 3, 2010·The Journal of Chemical Physics·S LaricchiaF Della Sala
Mar 25, 2014·The Journal of Chemical Physics·Eduardo FabianoFabio Della Sala
Mar 19, 2014·The Journal of Chemical Physics·Andreas W GötzLucas Visscher
Mar 15, 2013·The Journal of Chemical Physics·S Maya BeyhanLucas Visscher
Oct 15, 2013·The Journal of Chemical Physics·I V Bodrenko, F Della Sala
Jan 26, 2016·Journal of Computational Chemistry·Johannes Heuser, Sebastian Höfener
Nov 10, 2014·The Journal of Chemical Physics·Alessandro GenovaMichele Pavanello
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Mar 17, 2018·The Journal of Chemical Physics·Kaili JiangAdam Wasserman
Oct 9, 2019·The Journal of Chemical Physics·Anika Schulz, Christoph R Jacob
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Apr 24, 2015·The Journal of Chemical Physics·Szymon ŚmigaFabio Della Sala
Sep 21, 2013·The Journal of Chemical Physics·Sebastian HöfenerLucas Visscher
Apr 1, 2016·Physical Chemistry Chemical Physics : PCCP·Katarzyna Pernal
Jan 21, 2019·The Journal of Chemical Physics·Ming ChenEran Rabani
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Dec 24, 2014·Physical Chemistry Chemical Physics : PCCP·Danny SchlünsJohannes Neugebauer
Mar 9, 2021·Journal of Chemical Theory and Computation·Johannes TölleJohannes Neugebauer
Mar 1, 2021·The Journal of Chemical Physics·Héctor I FranciscoJosé L Gázquez
May 14, 2021·Journal of Chemical Theory and Computation·Xuecheng ShaoMichele Pavanello
Jul 10, 2021·The Journal of Chemical Physics·Ming ChenEran Rabani

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