Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

G. Fronzoni, M. Stener, P. Decleva, F Wang, T. Ziegler, E. van Lenthe, E.J. Baerends

    Research output: Contribution to JournalArticleAcademicpeer-review

    Abstract

    The recent time-dependent density functional theory approach within the two-component zero order relativistic approximation implemented in the ADF code has been modified in order to treat core electron excitations. The method has been applied to the calculation of the Ti 2p (L
    Original languageEnglish
    Pages (from-to)56-63
    JournalChemical Physics Letters
    Volume416
    Issue number1-3
    DOIs
    Publication statusPublished - 2005

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