Seminar: Accurate Nonadiabatic Dynamics on the Cheap: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations
On Thursday 24th there will be a IQTCUB seminar given by:
Dr. Aaron Kelly (Max Planck for the Structure and Dynamics of Matter, Hamburg, Germany)
entitled:
“Accurate Nonadiabatic Dynamics on the Cheap: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations”
Time: 11:00
Place: Sala d’Actes, department of Physical Chemistry.
Abstract: Quantum-classical and semiclassical dynamics methods offer a hierarchy of approaches to treat nonadiabatic processes in condensed phase systems, which can be derived from the real-time path integral formulation of quantum mechanics. Each tier of this hierarchy offers a different balance between accuracy and computational cost. However, for nonadiabatic problems containing large quantum subsystems, or where an on-the-fly treatment of the electronic states is required, only the lowest tiers of this hierarchy are likely to be practical, both now and
in the foreseeable future. In this talk I will discuss our recent work which has demonstrated that these approximate dynamics methods can be made both more accurate and more efficient by combining them with the formally exact generalized quantum master equation (GQME) framework. I will demonstrate the massive advantages of this approach for applications ranging from electronic energy transfer to charge transfer in solution.