Speaker

Michele Pavanello

Department of Chemistry and Department of Physics Rutgers University-Newark

Date＆Time

2019.09.23（Mon）AM 9:30

Location

Aoqing Tang Building, C603

Abstract

Leveraging Subsystem DFT, an open-subsystem formulation of Kohn-Sham Density Functional Theory (KS-DFT) [1], 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. As the accuracy of Subsystem DFT is tied with the use of nonadditive Kinetic Energy Density Functionals (KEDF), we show that employing latest-generation nonlocal KEDF results in KS-DFT accuracy in the simulations at a fraction of the computational cost. 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 [2]. Contrary to interactions between molecular (finite) systems, when molecules interact with metal or semiconductor surfaces [3] the electron dynamics is strongly non-Markovian with dramatic repercussions to the molecule’s response to external perturbations.