Density functional theory methods for strongly correlated electronic systems (A07)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2013 to 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 60803019

The high efficiency of the sTDA procedure for the description of open-shell excited states of huge molecular systems will be further enhanced in the framework of specially parameterized, DFT approx-imating tight-binding methods with extended AO basis sets. Routine treatments for systems with about a thousand atoms and averaging of spectra (electronic as well as EPR) along MD trajectories are envisaged. The fractional occupation number density (FOD) obtained by finite temperature DFT is used to develop efficient yet robust DFT methods based on the local hybrid functional scheme for strongly correlated open-shell molecules. Electronic coupling between frontier one-particle levels shall be included in order to improve the FOD analysis of strongly correlated large-gap systems.

• 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. Stefan Grimme