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We investigate the optical response of a charge-transfer complex in acondensed phase driven by an external laser field. Our model includes aninstantaneous short-range Coulomb interaction and a local optical vibrationalmode described by the Holstein-Hubbard (HH) model. Although characterization ofthe HH model for a bulk system has typically been conducted using a complexphase diagram, this approach is not sufficient for investigations of dynamicalbehavior at finite temperature, in particular for studies of nonlinear opticalproperties, where the time irreversibility of the dynamics that arises from theenvironment becomes significant. We therefore include heat baths with infiniteheat capacity in the model to introduce thermal effects characterized byfluctuation and dissipation to the system dynamics. By reducing the number ofdegrees of freedom of the heat baths, we derive numerically "exact"hierarchical equations of motion (HEOM) for the reduced density matrix of theHH system. As demonstrations, we calculate the optical response of the systemin two- and four-site cases under external electric fields. The resultsindicate that the effective strength of the system-bath coupling becomes largeas the number of sites increases. Excitation of electrons promotes theconductivity when the Coulomb repulsion is equivalent to or dominates theelectron-phonon coupling, whereas excitation of optical vibrations alwayssuppresses the conductivity.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Optical response of laser-driven charge-transfer complex described by  Holstein-Hubbard model coupled to heat baths: Hierarchical equations of  motion approach