Theoretical methods for the investigation of long-range charge and spin transfer in excited states of large systems
(A02)
Subject Area
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term
from 2009 to 2017
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 60803019
Project A2 is devoted to the theoretical description of excited-state properties of molecular donor-acceptor systems and condensed matter where charge and spin separation play an important role. Green function theory combined with a screened Coulomb potential will be applied to calculate quasi-particle energies. The Bethe-Salpeter equations will be solved to obtain optical absorption spectra. The photolytic generation of solvated electrons in liquid water and ammonia will be studied with time-dependent DFT molecular dynamics simulations.
DFG Programme
Collaborative Research Centres
