TY - JOUR

T1 - Excited electronic states of carotenoids

T2 - Time-dependent density-matrix-response algorithm

AU - Tretiak, Sergei

AU - Chernyak, Vladimir

AU - Mukamel, Shaul

PY - 1998

Y1 - 1998

N2 - 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.

AB - 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.

KW - Bosonization

KW - Carotenoids

KW - Density matrix response functions; N-scaling, time

KW - Dependent Hartree-Fock

KW - Nonlinear response

UR - http://www.scopus.com/inward/record.url?scp=0012229801&partnerID=8YFLogxK

U2 - 10.1002/(sici)1097-461x(1998)70:4/5<711::aid-qua17>3.0.co;2-4

DO - 10.1002/(sici)1097-461x(1998)70:4/5<711::aid-qua17>3.0.co;2-4

M3 - Article

AN - SCOPUS:0012229801

VL - 70

SP - 711

EP - 727

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4-5

ER -