Excited electronic states of carotenoids: Time-dependent density-matrix-response algorithm

Sergei Tretiak, Vladimir Chernyak, Shaul Mukamel

Research output: Contribution to journalArticlepeer-review

36 Citations (Scopus)

Abstract

The response of the single-electron density matrix of a many-electron system to an external field is calculated using the time-dependent Hartree-Fock (TDHF) technique. A procedure for inverting the resulting nonlinear response functions to obtain an effective quantum multilevel system that has the same response is developed. The number of effective states is gradually increased as higher-order nonlinearities are computed. The complete set of intrastate and interstate density matrices and excited-state energies can be calculated. A favorable N-scaling of computational effort with size can be obtained making use of the localization of the optical transitions in real space.

Original languageEnglish
Pages (from-to)711-727
Number of pages17
JournalInternational Journal of Quantum Chemistry
Volume70
Issue number4-5
DOIs
Publication statusPublished - 1998
Externally publishedYes

Keywords

  • Bosonization
  • Carotenoids
  • Density matrix response functions; N-scaling, time
  • Dependent Hartree-Fock
  • Nonlinear response

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