Density-functional theory of the electronic structure of molecules

Annual Review of Physical Chemistry
R G Parr, W Yang

Abstract

Recent fundamental advances in the density-functional theory of electronic structure are summarized. Emphasis is given to four aspects of the subject: (a) tests of functionals, (b) new methods for determining accurate exchange-correlation functionals, (c) linear scaling methods, and (d) developments in the description of chemical reactivity.

Citations

Mar 11, 2010·Journal of Molecular Modeling·Jorge Ignacio MartínezJosé Miguel Larenas
Dec 12, 2012·Journal of Molecular Modeling·Jorge Ignacio Martínez-Araya
Feb 5, 2013·Journal of Molecular Modeling·María Luisa CerónAlejandro Toro-Labbé
Mar 7, 2013·Journal of Molecular Modeling·Elizabeth RinconEduardo Chamorro
Apr 23, 2013·Journal of Molecular Modeling·Dariusz ToczekRoman Gancarz
Aug 10, 2010·Journal of the American Society for Mass Spectrometry·Lianming WuAlireza S Kord
Nov 10, 2006·The Journal of Chemical Physics·Qin Wu, Troy Van Voorhis
Jun 16, 2006·The Journal of Chemical Physics·Sergio A HassanYong-Sok Lee
Nov 15, 2006·The Journal of Chemical Physics·Shubin LiuRobert G Parr
Dec 20, 2012·The Journal of Chemical Physics·Roberto C Bochicchio, Diego Rial
Jan 7, 2009·The Journal of Chemical Physics·Anders M N Niklasson
Jan 7, 2009·The Journal of Chemical Physics·S LettieriP Maddalena
Oct 9, 2012·The Journal of Chemical Physics·I V BodrenkoF Della Sala
May 24, 2011·The Journal of Chemical Physics·Dong-Xia ZhaoZhong-Zhi Yang
Jan 10, 2013·The Journal of Chemical Physics·Simon A MaurerChristian Ochsenfeld
Nov 10, 2009·The Journal of Chemical Physics·Shubin LiuLee G Pedersen
Jul 23, 2004·The Journal of Chemical Physics·F De ProftP Geerlings
Nov 10, 2009·The Journal of Chemical Physics·Matthias OlzmannHansgeorg Schnöckel
Nov 10, 2009·The Journal of Chemical Physics·Jeng-Da Chai, Martin Head-Gordon
Jan 21, 2006·The Journal of Chemical Physics·Igor V Ovchinnikov, Daniel Neuhauser
Jul 27, 2011·The Journal of Chemical Physics·Zheyan TuJingwei Guo
Jul 27, 2011·The Journal of Chemical Physics·Reinaldo Pis DiezJulio A Alonso
Nov 10, 2009·The Journal of Chemical Physics·Verónica M SánchezDamián A Scherlis
Jul 23, 2004·The Journal of Chemical Physics·G N Chuev, M V Fedorov
Dec 18, 2013·The Journal of Chemical Physics· Vikas, Gurpreet Kaur
Jan 22, 2008·The Journal of Chemical Physics·Vincent TognettiCarlo Adamo
Jan 22, 2008·The Journal of Chemical Physics·Hrant P HratchianThom Vreven
Feb 8, 2013·The Journal of Chemical Physics·Katharina BoguslawskiMarkus Reiher
Jan 22, 2008·The Journal of Chemical Physics·Erik E SantisoKeith E Gubbins

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