Physical, Theoretical & Computational

Modeling and Analyzing Exciton and Charge Dynamics in Molecules and Clusters (#44)

This theoretical symposium will focus on modeling of dynamical processes in realistic molecular materials and clusters, toward understanding of the material's behavior and facilitating rational design of new structures with desired optical, light harvesting, energy and charge transfer properties, guiding experimental efforts. In particular, the symposium will broadly cover the developments and applications of emerging quantum chemistry and computational physics methodologies including generation of electronic excitations that are constrained by the confined nanoscale geometries, energy transfer and light-harvesting processes influenced by the spatial evolution of excitations, transformation of photoexcitation energy into electrical energy via charge separation (e.g., charge injection at interfaces), and the role of size and dimensionality in controlling the interplay between electronic excitations and structural responses. The scope of theoretical techniques includes (but is not limited to) electronic structure methodologies, non-equilibrium statistical mechanics of driven systems, quantum, classical and semiclassical molecular dynamics of ground and excited electronic/vibrational states, theoretical spectroscopy and various interdisciplinary approaches.
Last update: Dec 28, 2015