Resonant nonlinear polarizabilities in the time-dependent density functional theory

S. Tretiak, V. Chernyak

Research output: Contribution to journalArticlepeer-review

142 Citations (Scopus)

Abstract

Resonant nonlinear polarizabilities in the time-dependent density functional theory (TDDFT) were studied. The equation of motion for the single-electron density matrix was mapped into the dynamics of coupled harmonic oscillators for calculating the response of the density matrix to an external field. The limitation of using the standard sum over states (SOS) expansion for calculating nonlinear optical polarizabilities in the adiabatic TDDFT method was also discussed.

Original languageEnglish
Pages (from-to)8809-8823
Number of pages15
JournalJournal of Chemical Physics
Volume119
Issue number17
DOIs
Publication statusPublished - 1 Nov 2003
Externally publishedYes

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