Density Functional Embedding
embedding theory for realistic materials and condensed-phase chemistry
The methods that capture the right physics often cannot be applied to realistically sized systems. Embedding approaches partition a system into an active region treated at a high level and an environment treated at a lower level. The challenge is doing this self-consistently for periodic systems with long-range electrostatics and polarization response.
With Prof. Sierka’s group I work on density-functional embedding methods inside TURBOMOLE, aiming for embedding that stays dependable across heterogeneous environments, interfaces, and condensed-phase systems. I am equally interested in excited-state and time-dependent properties (e.g. the response of materials under laser fields), connecting naturally to the CRC/SFB 1375 NOA at Jena.