A density difference based analysis of orbital-dependent exchange-correlation functionals

Molecular Physics

Volumn 112, Issue 5-6, 2014, Pages 700-710

  Grabowski, Ireneusz ^a   Teale, Andrew M ^b,c   Fabiano, Eduardo ^d   Śmiga, Szymon ^a   Buksztel, Adam ^a   Sala, Fabio Della ^d,e  

^a NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^b UNIVERSITY OF NOTTINGHAM   (United Kingdom)

^c UNIVERSITY OF OSLO   (Norway)

^d NATIONAL NANOTECHNOLOGY LABORATORY   (Italy)

^e ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

Author keywords

Ab initio DFT; Density functional theory; Electron correlation; Localised Hartree Fock; Optimised effective potential method

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRON CORRELATIONS; MOLECULAR PHYSICS; WAVE FUNCTIONS;

AB INITIO; DENSITY FUNCTIONAL APPROXIMATIONS; EFFECTIVE POTENTIAL METHODS; EXCHANGE-CORRELATION FUNCTIONALS; FRONTIER ORBITAL ENERGIES; HARTREE-FOCK; ISO-ELECTRONIC SERIES; SECOND-ORDER CORRELATION ENERGIES;

QUANTUM CHEMISTRY;

EID: 84895926403     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.854424     Document Type: Article

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