1.1 Fundamentals of Extreme Photonics

Project coordinators: O. Smirnova, B. P. Fingerhut

T4: Biomolecular Dynamics

Current Members: M. Oßwald, R. Ovcharenko, N. Acharyya, B. P. Fingerhut

 

Our aim is the real-time description of ultrafast biomolecular dynamics in condensed liquid phase. Topics include nonadiabatic relaxation dynamics of complex molecular systems and method developments relying on path integral formalism for the description of condensed phase dephasing dynamics.

Non-Adiabatic Relaxation Dynamics: Crossings of electronic potential energy surfaces in nuclear configuration space, known as conical intersections, determine the rates and outcomes of a large class of photochemical molecular processes, ranging from the photoprotection of DNA bases to the initial steps of vision. Our aim is to establish a wide range of time-resolved spectroscopic techniques which span from the infrared to the X-ray regimes and can be used for probing the nonadiabatic dynamics in the vicinity of conical intersections.

 

Efficient Path Integral Dynamics: The description of dissipative quantum dynamics subject to non-Markovian system-bath memory poses persistent challenges that arise in particular for systems of biological relevance. The quasi-adiabatic path integral (QUAPI) method represents a versatile approach for the real-time description of quantum dynamics in the presence of coupling to a thermal bath. Our group has recently developed a novel variant of QUAPI that relies on an intermediate coarse-grained representation of the influence functional. The method speeds up simulations up to orders of magnitude which brings larger systems into reach and allows for a wide range of applications in time-resolved physical-chemistry and biophysics.

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