Quantum dynamics with multi configurational Ehrenfest approach

Only recently the methods of Quantum Dynamics have been developed which can simulate quantum systems with many degrees of freedom. Multiconfigurational Ehrenfest (MCE) approach is among the handful of techniques which can solve multidimensional time dependent Schrödinger equation without approximations. It has been used to simulate photochemical reactions, energy transfer in conjugated polymers as well as in several other areas. In this project MCE will be developed further by introducing new features in its numerical algorithm. New improvements and developments will be benchmarked on the so called spin-boson model and after that used for a number of applications, such as ultrafast photodynamics, 2D spectroscopy of photo-switches, quantum dynamics in light harvesting materials, energy transfer in biological molecules. We will also look at possible extension of MCE to describe fermionic systems and electronic structure. The project will support our efforts in the research areas of Chemical Reaction Dynamics and Mechanisms, Computational and Theoretical Chemistry, and Light-Matter Interaction. As substantial part of the project will be focused on the development of new computational methods and algorithms it is also connected to the themes of Numerical Analysis and Mathematical Physics.