Internship Project

First-principles simulations of substrate-molecule interactions at inorganic-organic interfaces

Humboldt-Universität zu Berlin,
Department of Physics
Subject Area
Quantum Mechanics, Electromagnetism, Density Functional Theory
Summer Term Internship 2023:
08 May – 28 July
 22 May – 11 August
 05 June – 25 August
Individual Timeframe Internship:
The dates are arranged individually according to the project's and the student's availability.
Internship Modality:
On-site internship in Berlin
Project Supervisor(s)
Prof. Dr. Caterina Cocchi, M.Sc. Jannis Krumland
Academic Level
Advanced undergraduate students (at least 2nd year)
Graduate students
Further Information
Project Type
Academic Research
Project Content
In this project, we explore light-harvesting carbon-conjugated complexes adsorbed on layered, atomically thin materials, which are promising candidates for future opto-electronic applications. The main focus will be the organic part, which is described atomistically within density functional theory, a powerful and widely established ab initio methodology. 
The electrostatic coupling between the photoactive organic compound and the underlying inorganic substrate(s) greatly influences the electronic properties of the molecule and its response to light. 

We aim to investigate these effects applying a recently developed method [see J. Krumland, G. Gil, S. Corni, and C. Cocchi, J. Chem. Phys. 154, 224114 (2021)] in order to access the energy levels, as the key ingredient for the optical transitions, as well as to visualize the electric fields of the created image charges. Various substrate combinations will be simulated in order to mimic realistic experimental setups. 
This research is embedded in the activities of the Collaborative Research Center 951 - “Hybrid Inorganic/Organic Systems for Opto-Electronics (HIOS)”.
Tasks for Interns
  • Perform ab initio calculations on electronic structure and optical response of light-harvesting complexes with and without the effects underlying substrates
  • Collect and post-process the results with numerical scripts (e.g., using Python)
  • Analyze the results with data processing tools and produce corresponding graphics
Academic Level
Advanced undergraduate students (at least 2nd year)
Graduate students
  • Good knowledge of quantum mechanics and electromagnetism
  • Elements of scientific programming
  • Familiarity with the Linux environment 
Expected Preparation
  • Familiarization with important concepts such as the image charge method and bandgap renormalization (some literature will be provided)
  • Collection of first experiences with the employed simulation software
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For more information on the Humboldt Internship Program or the project, please contact the program coordinator.