Electronic Structure Theory Development

We develop density-functional theory (DFT) for the electronic ground state and Green's function methods for excited states. Our favourite Green's function method is the GW approach. We are currently researching the application of GW to core level spectroscopy, a powerful tool to characterize molecules, liquids and adsorption processes at surfaces. We are also going beyond GW by combining it with the configuration interaction method to capture static correlation in strongly correlated systems.

For wide dissemination, we implement most of our developments into the Fritz Haber Institute ab initio molecular simulations package (FHI-aims). If you are interested in using FHI-aims for your own work or if you would like to contribute to FHI-aims, please contact us.

For more information on the GW approach, see our recent review article:

The GW Compendium: A Practical Guide to Theoretical Photoemission
Spectroscopy, D. Golze, M. Dvorak, and P. Rinke, Front. Chem. 7, 377
(2019) 

For recent developments see:

Quantum embedding theory in the screened Coulomb interaction: Combining
configuration interaction with GW/BSE, M. Dvorak, D. Golze, and P.
Rinke, Phys. Rev. Materials 3, 070801(R) (2019)

Core-Level Binding Energies from GW: An Efficient Full-Frequency
Approach within a Localized Basis, D. Golze, J. Wilhelm, M. van Setten,
and P. Rinke, J. Chem. Theory Comput. 14, 4856 (2018)