Quantum-dynamical methods for modelling photo-induced processes in molecules

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We will develop novel quantum dynamical approaches to model photochemical and photophysical processes in molecules. Such processes play a paramount role in many biological processes, such as human vision and photosynthesis in plants, and are involved in capturing and utilizating solar energy. First principles modelling of these processes is crucial for obtaining an atomistic level understanding and for designing control schemes. This modelling is computationally challenging. It needs a quantum description of molecular dynamics, which requires the development of efficient numerical techniques. Our approach to quantum dynamics is based on three components: 1) first principles electronic structure calculations to provide electronic states and their couplings; 2) wave-packet techniques to describe nuclear dynamics on multiple electronic states, and; 3) methods of quantum non-equilibrium statistical mechanics to introduce either less significant nuclear degrees of freedom or incoherent light modelling natural sunlight. The components allow us to address a variety of timescales and the complexity of interatomic interactions in molecular systems. New developments will help us to: understand light-matter interaction in molecular systems for a variety of light conditions; provide efficient numerical approaches for investigating mechanisms of photochemical reactions, and; give computational modelling support to experimental spectroscopic studies. Tangible outcomes of our program will include modelling computer software, novel numerical methods, revisions of chemical structure theory, and mechanistic insights in the vision process and operation of new organic light-emitting diodes. In the course of program implementation, we will train graduate and undergraduate students in quantum molecular dynamics, electronic structure, computer programming, presentation giving, and scientific writing. Many of the skills are transferable, contributing to other areas of economy and to the success of the trainees.