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Restricted density functional theory of linear time-dependent properties in open-shell molecules

  • Zilvinas Rinkevicius*
  • , Ingvar Tunell
  • , Pawel Salek
  • , Olav Vahtras
  • , Hans Ågren
  • *Corresponding author for this work
  • KTH Royal Institute of Technology

Research output: Contribution to journalArticlepeer-review

Abstract

A spin-restricted density functional formalism for linear time-dependent properties in open-shell molecules is presented. The formalism is a generalization of an approach for closed shell molecules that is based on an exponential parameterization of the density operator with the response functions defined through the Ehrenfest principle or alternatively through the quasienergy ansatz. It is proved that the formalism provides a numerically justified approach and a viable alternative to the unrestricted time-dependent DFT formalism for optical absorption spectra and static and dynamic polarizabilities of radicals.

Original languageEnglish
Pages (from-to)34-46
Number of pages13
JournalJournal of Chemical Physics
Volume119
Issue number1
DOIs
StatePublished - 1 Jul 2003
Externally publishedYes

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