Time dependent density functional theory of core electrons excitations (Articolo in rivista)

Type
Label
  • Time dependent density functional theory of core electrons excitations (Articolo in rivista) (literal)
Anno
  • 2003-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/S0009-2614(03)00543-8 (literal)
Alternative label
  • M. Stener/a,b, G. Fronzoni/a,b, M. de Simone/c (2003)
    Time dependent density functional theory of core electrons excitations
    in Chemical physics letters (Print); Elsevier, Amsterdam (Paesi Bassi)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • M. Stener/a,b, G. Fronzoni/a,b, M. de Simone/c (literal)
Pagina inizio
  • 115 (literal)
Pagina fine
  • 123 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.sciencedirect.com/science/article/pii/S0009261403005438 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 373 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • a Dipartimento di Scienze Chimiche, Università di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy b Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali, INSTM, Unita' di Trieste, Italy c Dipartimento di Fisica, Università di Roma Tre ed Unita' INSTM, Roma, Italy (literal)
Titolo
  • Time dependent density functional theory of core electrons excitations (literal)
Abstract
  • The Time Dependent Density Functional Theory (TD-DFT) method implemented in the ADF program has been extended to treat core electrons excitations. The scheme consists to reduce the complete one-electron excited configurations space to the subspace where only the core electrons are excited. The scheme has been applied to the Ti 1s, Ti 2p and Cl 2p core excitations of TiCl4, employing different basis sets and exchange correlation potentials. The comparison with the experimental data is good, especially for the Ti 2p shell which cannot be described even qualitatively by the too simple Kohn-Sham method. Also the Cl 2p shell, dominated by Rydberg features, is properly described. The method is computationally economic, and can be applied to larger and less symmetric systems. Further extensions to the relativistic case, with explicit spin-orbit treatment, are suggested to improve the description of spin-orbit splitting and intensity redistributions. (literal)
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