Computational Material Design


The professorship focuses on high-performance materials in batteries, electrocatalysis and photovoltaics. An integrated approach of computational and experimental methods is applied to accelerate the rational design of new materials and their properties in the above applications. We have ongoing activities in high throughput density functional theory (DFT), both conventional and linear scaling (ONETEP). We are in the process of establishing a physical vapour deposition (PVD) cluster for high throughput materials production of graduated compositions. We also have ongoing activities in the area of fracture mechanics by micro-computed tomography (CT), battery characterisation and modelling, wet electrochemical characterisation in electrocatalytic and magnetic applications, and understanding of the energetics of surface formation in nanoparticles.

CMD belongs to the advanced materials cluster at HSU/UniBw H (materials and processing technology, mechanics, numerical mathematics, thermodynamics and molecular simulations), and closely interacts with the HPC- professorships, to address general, fundamental scientific questions, as well as specific application problems, relevant to research partners in the metropolitan region.

Open positions:

Scientific staff: – upon request

Student assistants: – upon request

Studentische- / Bachelor- / Masterarbeiten:

State of the art work in the field of computer simulations and experimental work on topics such as:

  • High throughput Density Functional Theory
  • Lithium, sodium and magnesium batteries
  • Photovoltaics
  • Physical vapour deposition
  • Micro-CT
  • Electrocatalysis and magnetic properties
  • Surface energetics

are possible at any time.

If you are interested or if you need more information, please contact us directly.


Professor Denis Kramer ([email protected]) + 49 40 6541 – 3602

Sekretariat / Secretary’s office: Beate Scheepker
Phone: +49 40 6541 – 2691
E-Mail: [email protected]