This project aims at developing theoretical and numerical methods to simulate space- and time-resolved ultrafast dynamics in novel hybrid molecular-metal nanoparticle systems. The excitation of collective electron dynamics inside the metallic nanoparticles induced by external light fields leads to strongly re-shaped electromagnetic near-fields with complex spatial and temporal profile. The interaction of these modified and enhanced near-fields with molecules located in close vicinity to the metallic nanoparticle is the origin of many astonishing physical and chemical phenomena, such as the formation of new quasi-particles, new mechanisms for chemical reactions or the ultra-high spatial resolution and selectivity in molecular detection.. Besides being of fundamental interest, this interplay between near-fields and molecules promises great potential on the application side, potentially enabling revolutionary breakthrough in new emerging technologies in a broad range of research fields, such as nanophotonics, energy and environmental research, biophotonics, light-harvesting energy sources, highly sensitive nano-sensors etc. This necessitates a solid theoretical understanding and simulation of these hybrid systems.
The goal of project QUEM-CHEM is the development of new approaches and methods beyond the state of the art, aiming at a synergy of existing but independently applied methods:
• Quantum chemistry (QU) in order to calculate the quantum nature of the molecule-metallic nanoparticle moiety,
• Electro-dynamic simulations (EM) describing the complex evolution of the light fields and the near fields around nanostructures, as well as
• Dynamical methods to incorporate the response of the molecule to the near-fields
Thus, the possible outcome of this highly interdisciplinary project will provide new knowledge in both, physics and chemistry, and might have impact on a large variety of new arising critical technologies.
Fields of science
Call for proposal
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