The Hofmann group is a small, dynamic computational group that studies the structural and physical properties of inorganic/organic hybrid interfaces. Located at the Institute of Solid State Physics, the activities of the group are between that of a pure theory and that of an experimental group: We engage in method development and implementation (both into our own machine-learning algorithm, SAMPLE, and into the widespread DFT code FHI-aims) as well as in “computer experiments”, where we apply state-of-the-art methods to realistic, technologically relevant interfaces. Thereby, we support – and are in turn supported – by numerous renowned theoretical and experimental groups in Europe and around the globe. Our research interests include

• Structure Determination and Prediction
  
• Polymorphism and Metastable Phases
  
• Phase Diagrams and Phase Transformations
  
• Charge and Energy Transfer Across Interfaces
  
• Adsorption Processes of Organic Molecules
  
• Defects in Organic Monolayers
  
• Spontaneous Symmetry Breaking in Adsorbate Layers
  
• Doping and Long-Range Band-Bending in Semiconductors
  

Density Functional Theory (semilocal and hybrid functionals)

• Band Structure Calculations
  
• Machine Learning (mostly Gaussian Process Regression)
  
• Ab-initio Thermodynamics
  
• Charge-Reservoir Electrostatic Sheet Technique (a QM/MM approach)
  
  
  
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