Self-interaction-free exchange-correlation functional for thermochemistry and kinetics

The Journal of Chemical Physics
Paula Mori-SánchezWeitao Yang

Abstract

We develop a self-interaction-free exchange-correlation functional which is very accurate for thermochemistry and kinetics. This is achieved by theoretical construction of the functional form and nonlinear fitting. We define a simple interpolation of the adiabatic connection that uses exact exchange, generalized gradient approximation (GGA) and meta-GGA functionals. The performance is optimized by fitting a small number of empirical parameters. Overall the new functional improves significantly upon hybrids and meta-GGAs while correctly describing one-electron systems. The mean absolute error on a large set of reaction barriers is reduced to 1.99 kcal/mol.

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Citations

Jan 9, 2010·Annual Review of Physical Chemistry·Roi BaerUlrike Salzner
Nov 13, 2007·The Journal of Chemical Physics·Felipe A BulatWeitao Yang
Nov 6, 2007·The Journal of Chemical Physics·Benjamin G Janesko, Gustavo E Scuseria
Nov 6, 2007·The Journal of Chemical Physics·Qin WuTroy Van Voorhis
Mar 1, 2013·The Journal of Chemical Physics·Axel D Becke
Mar 26, 2008·The Journal of Chemical Physics·Tim Heaton-BurgessErnest R Davidson
Mar 5, 2008·The Journal of Chemical Physics·Jeng-Da Chai, Martin Head-Gordon
Jul 7, 2007·The Journal of Chemical Physics·Michael J G PeachDavid J Tozer
Aug 21, 2009·The Journal of Chemical Physics·Harald Oberhofer, Jochen Blumberger
May 17, 2014·The Journal of Chemical Physics·Neil Qiang Su, Xin Xu
May 27, 2010·The Journal of Chemical Physics·Igor Ying ZhangXin Xu
Sep 25, 2012·The Journal of Chemical Physics·Fenglai LiuJing Kong
Dec 6, 2006·The Journal of Chemical Physics·Paula Mori-SánchezWeitao Yang
Nov 7, 2012·The Journal of Chemical Physics·Jefferson E Bates, Filipp Furche
Sep 21, 2010·The Journal of Chemical Physics·Benjamin G Janesko
Sep 21, 2010·The Journal of Chemical Physics·Igor Ying ZhangXin Xu
Apr 7, 2007·The Journal of Chemical Physics·Robert C MorrisonA Nagy
Nov 27, 2007·The Journal of Chemical Physics·Martin KauppAlexei V Arbuznikov
Feb 17, 2011·The Journal of Chemical Physics·Kamal SharkasAndreas Savin
Nov 3, 2010·The Journal of Chemical Physics·A M TealeT Helgaker
Nov 10, 2006·The Journal of Chemical Physics·Qin Wu, Troy Van Voorhis
Dec 3, 2008·The Journal of Chemical Physics·Erin R JohnsonWeitao Yang
Apr 28, 2007·The Journal of Chemical Physics·Oleg A VydrovJohn P Perdew
Mar 20, 2012·The Journal of Chemical Physics·Jorge M del CampoAlberto Vela
Dec 3, 2008·The Journal of Chemical Physics·Tom ZieglerJochen Autschbach
Aug 22, 2008·The Journal of Chemical Physics·Michael J G PeachDavid J Tozer
Dec 11, 2013·The Journal of Chemical Physics·Erin R JohnsonStephen G Dale
May 26, 2007·The Journal of Chemical Physics·Aron J CohenWeitao Yang
Oct 2, 2009·The Journal of Chemical Physics·Zhen-Fei Liu, Kieron Burke
May 6, 2010·The Journal of Chemical Physics·A M TealeT Helgaker
May 17, 2014·The Journal of Chemical Physics·Axel D Becke
Sep 23, 2014·The Journal of Chemical Physics·Jana PřecechtělováMatthias Ernzerhof
Oct 3, 2014·The Journal of Chemical Physics·Erin R Johnson
Oct 17, 2015·The Journal of Chemical Physics·Jana Pavlíková PřecechtělováMatthias Ernzerhof
Feb 24, 2015·The Journal of Chemical Physics·Piotr de Silva, Clémence Corminboeuf

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