Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies (Articolo in rivista)

Type
Label
  • Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Guangde Tu, Vincenzo Carravetta , Olav Vahtras and Hans Agren (2007)
    Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Guangde Tu, Vincenzo Carravetta , Olav Vahtras and Hans Agren (literal)
Pagina inizio
  • 174110 (literal)
Pagina fine
  • 174120 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 127 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1) IPCF - CNR, via Moruzzi 1, 56124, Pisa, Italy 2) Laboratory of Theoretical Chemistry, Royal Institute of Technology, SE-106 91 Stockholm, Sweden (literal)
Titolo
  • Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies (literal)
Abstract
  • We propose a simple self-energy correction to Kohn-Sham orbital energies in order to apply ground state Kohn-Sham density functional theory to accurate predictions of core electron binding energies and chemical shifts. The proposition is explored through a series of calculations of organic compounds of different sizes and types. Comparison is made versus experiment and the Delta Kohn-Sham method employing separate state optimizations of the ground and core hole states, with the use of the B3LYP functional and different basis sets. A parameter alpha is introduced for a best fitting of computed and experimental ionization potentials. It is found that internal parametrizations in terms of basis set expansions can be well controlled. With a unique alpha=0.72 and basis set larger than 6-31G, the core ionization energies (IPs) of the self-energy corrected Kohn-Sham calculations fit quite well to the experimental values. Hence, self-energy corrected Kohn-Sham calculations seem to provide a promising tool for core IPs that combines accuracy and efficiency. (literal)
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