The photoinduced electronic excitation of a species in a medium involves a dissipative dynamics that can be described with the equation of motion of a statistical density operator combining quantal and statistical mechanics. Our recent treatments of steady-state and relaxation phenomena are presently extended to also include transient phenomena, propagating the reduced density matrix over time with a computationally efficient <i>relax-and-drive</i> procedure. This is done for Markovian, instantaneous and delayed dissipative dynamics. The procedure was tested in early calculations of electron transfer at solid surfaces, where fast electronic motions are coupled to slow nuclear displacements. The theory has recently been implemented for calculations of properties of semiconductor surfaces partitioning the total physical system into primary and secondary (medium) regions, and introducing eigen-frequencies of a reduced density matrix. This has been done within a density functional theory giving correct energy band gaps, introducing a basis set of one-electron states, and doing ab initio molecular dynamics as needed. Recent calculations of light absorption, electronic relaxation, and photomobilities for silver clusters adsorbed on a silicon slab and on a titanium dioxide slab will be briefly described, as well as the treatment of the relax-and-drive procedure for surface phenomena. Recent work has been done in collaboration with T. Vazhappilly, D. Kilin, R. Hembree, and M. P. deLara-Castells. These applications of the theory are relevant to the development of new materials for photovoltaic and photoelectrochemical devices.<br/><br/>

Time-propagation of the reduced density matrix: Modelling the photoinduced dissipative dynamics of transient phenomena at semiconductor surfaces

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.