Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

The Journal of Chemical Physics
Rafał Podeszwa, Krzysztof Szalewicz

Abstract

Density-functional theory (DFT) revolutionized the ability of computational quantum mechanics to describe properties of matter and is by far the most often used method. However, all the standard variants of DFT fail to predict intermolecular interaction energies. In recent years, a number of ways to go around this problem has been proposed. We show that some of these approaches can reproduce interaction energies with median errors of only about 5% in the complete range of intermolecular configurations. Such errors are comparable to typical uncertainties of wave-function-based methods in practical applications. Thus, these DFT methods are expected to find broad applications in modelling of condensed phases and of biomolecules.

References

Aug 9, 2003·Physical Review Letters·Alston J MisquittaKrzysztof Szalewicz
Jul 13, 2004·Physical Review Letters·M DionB I Lundqvist
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Nov 8, 2008·Physical Chemistry Chemical Physics : PCCP·Jeng-Da Chai, Martin Head-Gordon
Jan 10, 2009·The Journal of Physical Chemistry. a·Edward G Hohenstein, C David Sherrill
Apr 7, 2010·Physical Review Letters·Katarzyna PernalKrzysztof Szalewicz
May 8, 2010·Physical Chemistry Chemical Physics : PCCP·Rafał PodeszwaKrzysztof Szalewicz
Jan 20, 2010·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jiří KlimešAngelos Michaelides
Jan 11, 2011·Journal of Chemical Theory and Computation·Kanchana S ThanthiriwatteC David Sherrill
Mar 1, 2006·Journal of Chemical Theory and Computation·Rafał PodeszwaKrzysztof Szalewicz

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Citations

Oct 8, 2013·Journal of the American Chemical Society·Scott HorowitzRaymond C Trievel
Jul 16, 2013·Physical Chemistry Chemical Physics : PCCP·Mircea OlteanVasile Chiş
Oct 30, 2014·Accounts of Chemical Research·Krzysztof Szalewicz
Feb 15, 2014·The Journal of Physical Chemistry. a·Jason N ByrdJohn A Montgomery
Mar 25, 2014·The Journal of Chemical Physics·Fazle RobKrzysztof Szalewicz
Dec 5, 2012·The Journal of Chemical Physics·Tanya L ChantawansriBetsy M Rice
Dec 24, 2015·Angewandte Chemie·Hannes C GottschalkMartin A Suhm
Jul 3, 2016·The Journal of Chemical Physics·María Pilar de Lara-CastellsElena Voloshina
Oct 20, 2015·The Journal of Physical Chemistry. a·María Pilar de Lara-Castells, Alexander O Mitrushchenkov
Oct 27, 2016·The Journal of Chemical Physics·DeCarlos E TaylorKrzysztof Szalewicz
Dec 16, 2016·Physical Chemistry Chemical Physics : PCCP·Andreas W Hauser, María Pilar de Lara-Castells
Nov 5, 2014·Physical Chemistry Chemical Physics : PCCP·Grygoriy A Dolgonos, Gilles H Peslherbe
Nov 21, 2015·Journal of Chemical Theory and Computation·Marcin ModrzejewskiMałgorzata M Szczęśniak
Jun 16, 2017·The Journal of Physical Chemistry. B·Vladimir Sladek, Igor Tvaroška
Aug 18, 2018·Physical Chemistry Chemical Physics : PCCP·María Pilar de Lara-Castells, Alexander O Mitrushchenkov
Sep 4, 2019·Chemistry : a European Journal·Imanol UsabiagaJosé A Fernández
Sep 3, 2017·The Journal of Chemical Physics·Michał HapkaMałgorzata M Szczęśniak
Aug 24, 2019·The Journal of Chemical Physics·Monika Kodrycka, Konrad Patkowski
Nov 4, 2017·The Journal of Chemical Physics·Alexander A AinaSarah L Price
Oct 21, 2017·Physical Chemistry Chemical Physics : PCCP·María Pilar de Lara-CastellsRicardo Fernández-Perea
Jul 10, 2019·Physical Review Letters·Muhammad Shahbaz, Krzysztof Szalewicz
Mar 3, 2019·The Journal of Chemical Physics·Omololu Akin-Ojo, Krzysztof Szalewicz
Mar 13, 2021·The Journal of Physical Chemistry Letters·Seungsoo NamKieron Burke
Apr 10, 2021·The Journal of Chemical Physics·Katarzyna MadajczykMichał Hapka
Jun 18, 2021·Journal of Chemical Theory and Computation·Reena SenTomasz A Wesolowski
Jan 8, 2013·Journal of Chemical Theory and Computation·Daniel G A Smith, Konrad Patkowski
Sep 14, 2013·The Journal of Physical Chemistry. B·Upendra Adhikari, Steve Scheiner
Feb 14, 2014·The Journal of Physical Chemistry. a·María Pilar de Lara-CastellsAlexander O Mitrushchenkov
Apr 9, 2013·Journal of Chemical Theory and Computation·Yeonchoo ChoKwang S Kim
Dec 11, 2012·Journal of Chemical Theory and Computation·Amy AustinKyle Throssell
May 2, 2014·The Journal of Physical Chemistry. a·Joshua J GoingsDaniel P Schofield
Jan 22, 2020·The Journal of Physical Chemistry. a·Javier Garcia, Krzysztof Szalewicz
Sep 7, 2018·Journal of Chemical Theory and Computation·Wojciech JankiewiczHenryk A Witek

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Software Mentioned

SAPT
GAUSSIAN
dlDF

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