Physics O.M. Stewart Colloquium Series presents: Open Quantum Subsystem Dynamics in Liquids and Molecules at Surfaces

Monday, October 29, 2018 4:00pm

Physics Room 120, Lecture Hall

Departments: 

Prof. Michele Pavanello, Rutgers University

The MU Physics & Astronomy Department's O. M. Stewart Colloquium Series presents, "Open Quantum Subsystem Dynamics in Liquids and Molecules at Surfaces," by Prof. Michele Pavanello, Rutgers University, Monday, October 29,  4:00 p.m.

Prof. Pavanello writes, "Leveraging an open-subsystem formulation of Density Functional Theory (DFT) we aim at describing periodic and molecular systems alike, including their electronic and nuclear dynamics. Subsystem DFT enables first principles simulations to approach realistic time- and length-scales, and most importantly sheds light on the dynamical behavior of complex systems. Taking subsystem DFT to the time domain allows us to inspect the electron dynamics of condensed-phase systems in real time. In liquids and interfaces, we observe all the relevant regimes proper of non-Markovian open quantum system dynamics, such as electronic energy transfer, and screening. In addition, the ab-initio modeling of system-bath interactions brought us to observe and justify the holographic time-dependent electron density theorem. Contrary to interactions between molecular (finite) systems, when molecules interact with metal or semiconductor surfaces the electron dynamics is strongly non- Markovian with dramatic repercussions to the molecule’s response to external perturbations. Metals and semiconductors typically have large polarizabilities, and even in a regime of low coupling their effect on impinging molecular species is significant – line broadening, peak shift, and intensity borrowing are observed."

A pre-talk reception will be held at 3:30 p.m. in Rm. 223A, Physics Library, and refreshments will be served.