The Institute of Physical and Theoretical Chemistry at Technische Universität Braunschweig is looking for a
Postdoc / Research Software Engineer (m/f/d)
for a DFG-funded project in its Theoretical Chemistry group in a full-time (100 %) position for a period of three years (according to WissZeitVG).
With 18,500 students and 3,700 staff members, Technische Universität Braunschweig is the largest Institute of Technology in Northern Germany. It stands for a strategic and achievement-oriented way of thinking and acting, relevant research, exceptional teaching and the successful transfer of knowledge and technologies to industry and society. We consistently advocate family friendliness and equal opportunities. Our campus is located at the heart of one of Europe’s most active research regions. We cooperate closely and successfully with more than 20 research institutions right on our doorstep and maintain strong relationships with our partner universities all over the world.
In the Theoretical Chemistry Group at the Institute of Physical and Theoretical Chemistry we develop quantum-chemical methods for the description of complex chemical systems –ranging from biomolecules to materials. We apply these methods to study spectroscopic properties and to design functional chemical systems –for energy conversion, for catalysis, and for drug discovery.
Within a project funded by the DFG within the program “Quality Assurance of Research Software”, you will be responsible for improving the research software “Vibrations” for the calculation of anharmonic vibrational spectra, which was previously developed in the Theoretical Chemistry Group (see, e.g., DOI: 10.1063/1.4947213 and DOI: 10.1021/acs.jpclett.6b01451), with the goal of making to useable for a broad scientific community. This includes the further scientific development of “Vibrations”, the maintenance and quality assurance of the source code (including documentation, testing, packaging etc.), the support of external users, and building and fostering a community of external contributors.
Ph.D. in theoretical chemistry or in a related field (e.g., numerical physics, simulation sciences, etc.).
Experience in scientific software development, in particular in Python.
Willingness to familiarize yourself with the methods and algorithms of theoretical vibrational spectroscopy.
Good knowledge of modern methods of scientific software development, such as version control and continuous integration.
Fluency in English and experience in writing scientific and technical texts, such as software documentation. German language skills are welcome, but not required.
Ability to work within a team and good communication skills.
The salary depends on the assigned tasks and fulfilment of personal requirements and ranges up to salary group E 13 TV-L. The position is generally suitable for part-time employment but should be staffed 100 percent.
Candidates with disabilities will be preferred if equally qualified (in that case, please attach proof of disability). Applications from international candidates are welcome. TU Braunschweig seeks to reduce underrepresentation in the sense of the NGG in all areas and positions. Therefore, applications from women are highly welcome.
Please submit your application in a single PDF document (including CV, academic certificates, and naming two references) until 20. August 2021 by E-Mail to Prof. Dr. Christoph Jacob, c.jacob(at)tu-braunschweig.de, who will also be happy to provide further information on the advertised position.
Please note that personal data will be stored for the purpose of the application process. Please note that application costs cannot be refunded.
to be filled. The position is limited to three years.
Our group develops quantum-chemical methods for complex chemical systems, in particular subsystem and embedding methods, and applies them to a variety of challenging problems. A detailed description of our research topics can be found under Research.
The research topic will depend on the profile and interests of the successful candidate. Possible topics include:
1) The development of subsystem methods for the quantum-chemical description of materials and interfaces. For this, density-based embedding methods [see WIREs Comput. Mol. Sci. 4, 325-362 (2014)] will be further developed. This includes the implementation of new approaches in the ADF program package (http://www.scm.com) and the PyADF scripting environment (http://www.pyadf.org).
2) The study of the fundamentals of density functional theory (DFT) for open-shell systems and the development of new density functional methods. In particular, the exact dependence of the exchange-correlation functional on spin density and spin state for model systems will be investigated [for further information, see Int. J. Quantum Chem. 112, 3661-3684 (2012)].
3) The development of new methods for the calculation of X-ray spectra. Here, the goal is to enable reliable quantum-chemical calculations of modern X-ray spectroscopic experiments (HERFD-XANES, RIXS, XES) for transition metal complexes.
Furthermore, participation in the teaching of the Institute of Physical and Theoretical Chemistry is expected.
completed studies in chemistry (M.Sc.) or related subjects
profound knowledge in theoretical chemistry
programming skills are desirable
Severely disabled persons are preferred in case of equal aptitude. Proof of disability must be enclosed. The TU Braunschweig strives in all areas and positions to reduce under-representation in the sense of the NGG. Therefore, applications from women are particularly welcome.