Path Integral Methods in Quantum Rate Theories
Manish Jung Thapa (ETH Zürich)
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.
Usual time: Thursdays, 13:00-14:00
Location: for most of the semester the seminar will be online (access data will be sent around to the mailing list shortly before the talks; please write an email to Sören Petrat (s.petrat [at] jacobs-university.de) for the access data to specific talks or to be added to the mailing list).
All times are German time zone.