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

Abstract:

Understanding the dynamics of molecules interacting with metal surfaces is fundamental to a wide range of applications, including 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 electronic friction, nonadiabatic dynamics, nonequilibrium vibrational excitation, and 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.

This accurate quantum master equation approach generalizes standard perturbative schemes by incorporating higher-order contributions and non-Markovian memory, thereby enabling systematic convergence.

Applications of the method are presented to simulate molecule-surface scattering as well as electron transport in molecular junctions. In particular, the important role of electronic-vibrational interaction in these processes is analyzed.

Seminar Organizer: Dr. Anael Ben Asher