Van-der-Waals effects on dynamics and THz spectroscopy of HIOS
(A10*)
Subject Area
Theoretical Condensed Matter Physics
Term
from 2015 to 2019
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 182087777
The binding between conjugated organic molecules and inorganic substrates is mainly driven by van-der-Waals (vdW) interactions. These vdW interactions must be treated self-consistently by many-body methods based on a quantum-mechanical description of the system. We will systematically study the role of self-consistent many-body vdW interactions in HIOS. We will develop, implement, and apply the self-consistent DFT+MBD method to study static and time-dependent phenomena for a hierarchy of HIOS. These results will be compared with linear and non-linear THz spectroscopy by the experimental projects. Close exchange with other theory projects will provide access to reliable benchmarks for vdW interactions in HIOS.
DFG Programme
Collaborative Research Centres
