Quasiparticle density-matrix representation of nonlinear time-dependent density-functional response functions
Journal Article
·
· Physical Review. A
- Department of Chemistry, University of Rochester, Rochester, New York 14627-0216 (United States)
The time-dependent density-functional (TDDFT) equations may be written either for the Kohn-Sham orbitals in Hilbert space or for the single-electron density matrix in Liouville space. A collective-oscillator, quasiparticle, representation of the density response of many-electron systems which explicitly reveals the relevant electronic coherence sizes is developed using the Liouville-space representation of adiabatic TDDFT. Closed expressions for the nonlinear density-density response are derived, eliminating the need to solve nonlinear integral equations, as required in the Hilbert-space formulation of the response.
- OSTI ID:
- 20633971
- Journal Information:
- Physical Review. A, Journal Name: Physical Review. A Journal Issue: 4 Vol. 67; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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