|Date:||Thu, April 22, 2021|
|Place:||online via zoom (please write the organizer (s.petrat AT jacobs-university.de) for the meeting id and passcode)|
Abstract: I present a new quantum transition-state theory (QTST) for calculating chemical reaction rates in complex multidimensional systems. The method is able to accurately include nuclear quantum effects such as tunneling and delocalization. The method can be computed by path-integral sampling and is applicable to treat molecular reactions in solution. A constraint functional based on energy conservation is introduced which ensures that the dominant semiclassical paths are sampled by our rate formula. We find that this dominant semiclassical paths looks like instanton, an imaginary-time periodic orbit. We demonstrate the accuracy of our approach by comparison to exact approach in model chemical systems.