caa a22 4500 463239768 CHVBK 20180405153309.0 cr unu---uuuuu 170326e20070101xx s 000 0 eng 10.1007/s10947-007-0147-0 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0147-0 Arbuznikov A. Würzburg University, Germany aut Hybrid exchange correlation functionals and potentials: Concept elaboration [Elektronische Daten] [A. Arbuznikov] This paper deals with hybrid functionals that contain exact exchange energy and are the most popular and effective functionals in modern density functional theory. Emphasis is laid on generalization of the notion of a "hybrid functional,” which arises from the introduction of the spatial dependence of the exact exchange admixture (local hybrid functionals). Problems inherent in hybrid functionals are considered along with problems inherent in a wider class of so-called orbital-dependent functionals. In particular, the technique for constructing the local and multiplicative potentials, including the optimized effective potential method, is considered in detail. The theoretical approaches under study are illustrated by calculations of atomization molecular energies and magnetic resonance parameters. Springer Science+Business Media, Inc., 2007 density functional theory nationallicence hybrid functional nationallicence local hybrid functional nationallicence localized local hybrid potential nationallicence optimized effective potential method nationallicence atomization energy nationallicence chemical screening constant nationallicence g tensor nationallicence Journal of Structural Chemistry Springer US 48(2007-01-01), S1-S31 0022-4766 48<S1 2007 48 10947 https://doi.org/10.1007/s10947-007-0147-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0147-0 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Arbuznikov A. Würzburg University, Germany aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48(2007-01-01), S1-S31 0022-4766 48<S1 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer