Physical Chemistry Special Seminar: Quantum dynamics and transport in molecules at metal surfaces using hierarchical quantum master equations

Zoom: https://tau-ac-il.zoom.us/j/86298492303

Abstract:

Understanding the dynamics of molecules interacting with metal surfaces is important in a wide range of scenarios, such as reactive and catalytic processes, charge transport through molecular nanojunctions, and scattering experiments. Often crucial in these systems is the interaction of the metal electrons with the vibrational degrees of freedom of the molecule which can lead to nonadiabatic dynamics, nonequilibrium vibrational excitation or bond rupture. The accurate theoretical description of these dynamical processes is a challenge.

In this talk, I will discuss our recent work in this area, focusing on the application of the hierarchical equations of motion (HEOM) method. The HEOM method is an accurate quantum master equation approach to simulate the dynamics of open quantum systems. It generalizes perturbative quantum master equations by including higher-order contributions as well as non-Markovian memory and allows for the systematic convergence of the results. Applications of the method are presented to simulate molecule-surface scattering, nonequilibrium reaction rates, as well as electron transport in molecular junctions. In particular, the important role of electronic-vibrational interaction in these processes is analyzed.
 
 

Seminar Organizer: Prof. Yoram Selzer