PhD position at Forschungszentrum Jülich in computational materials search inspired by photovoltaic devices.

A 3-year PhD position is available at Forschungszentrum Jülich, Germany, at the Institute for Quantum Theory of Materials (PGI-1) and the Institute for Advanced Simulations (IAS-1), led by Prof. Stefan Blügel. The institutes have a strong and long-established expertise in developing and applying first-principles electronic structure codes to cutting-edge problems in electronics, materials science and energy.

The project will focus on developing a computational materials search inspired by photovoltaic devices and will be supported on the experimental side by the group of Prof. Thomas Kirchartz from the Institute of Energy and Climate Research (IEK-5). The successful applicant will also network with computer scientists from the Jülich Supercomputer Center (JSC).

Some tasks will include:

- The set-up of a materials design workflow within the AiiDA framework (http://www.aiida.net) for the DFT and GW codes FLEUR and SPEX, respectively, developed in PGI-1/IAS-1 (see http://www.judft.de).
- The previous workflow concept will be tested by screening a set of materials via high-throughput calculations of band gaps and optical properties.
- Models for the calculation of non-radiative recombination will be use to further refine the search with a view to photovoltaic devices.

The data produced during this PhD thesis, will set up a database for later data-mining and machine-learning projects in collaboration with the JARA Center for Simulation and Data Sciences, Aachen. The long-term vision is to create a platform that will allow automated identification of materials with certain properties relevant for a given application. The current project is the first step in this direction and will establish the core features of a future materials-discovery platform.

Your profile:

We are looking for a PhD student who shares our excitement to develop a unique scientific method to carry out high-throughput calculations in condensed matter physics and materials search. The candidate should have:

- A Master degree in science, preferably physics or simulation science.
- A good motivation to enjoy research in an excellent environment.
- Good computer programming skills and preferably some knowledge of Python.
- A solid background in theoretical condensed matter physics.
- Existing expertise in DFT-based simulations will be an advantage.
- Ability to communicate with scientists and the scientific community.
- Prior experience in scientific publishing will also be of advantage.

What we offer:

- Excellent guidance and mentoring.
- Research in a friendly, multidisciplinary and international setting.
- Cooperative work environment in a dynamical institute.
- A fantastic research and computational infrastructure.

Forschungszentrum Jülich is located close to the border between Belgium, the Netherlands and Germany and with strong links to the ABCD Region (Aachen, Bonn, Cologne, Düsseldorf), which is one of the leading high-tech regions in Europe.

Forschungszentrum Jülich is aiming for a more even gender distribution and women are especially encouraged to apply.

Contact:

We invite interested candidates to send their application including a statement of research interest, a CV, copies of degrees and grades, copy of the Master thesis (or a draft thereof), published articles or other relevant material, such as letters of recommendation, to

Dr. Irene Aguilera
Peter Grünberg Institut (PGI) and 
Institute for Advanced Simulation (IAS)
Forschungszentrum Jülich
D-52425 Jülich,
Germany
Email: [email protected]
For further information please contact Dr. Aguilera or visit our website at http://www.fz-juelich.de/pgi/pgi-1.