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
• Subproject of: SFB 813: Chemistry at Spin Centres - Concepts, Mechanisms, Functions
• Applicant Institution: Rheinische Friedrich-Wilhelms-Universität Bonn
• Project Head: Professor Dr. Thomas Bredow