Software Scientists for Electronic Structure Code Development

MS1P e.V. – Berlin, Germany – two 3-year full/part-time positions

You are a motivated, excellent Software Developer with strong skills in electronic-structure methods, atomistic simulations, and scientific-software development. Come and help to advance the FHI-aims electronic-structure code as a primary platform for density-functional, many-body perturbation theory, and quantum chemistry calculations. FHI-aims is an efficient, high-precision all-electron electronic-structure package with a broad community of users and developers both in academia and industry.

We offer two positions:

• A position with focus on collaborations in industrial projects and
• Another position with focus on software development, also jointly with PhD students from other research institutions.

Both positions are 3-year full-time positions with the possibility of extension. Part time is possible as well. You will be employed at MS1P e.V., a non-profit association, with an office at the NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society in Berlin (Matthias Scheffler). Alternatively, a position at Duke University in North Carolina (Volker Blum) is also possible.

Responsibilities

You will work in the center of the FHI-aims code:

• Assisting with new code releases and issues related to code stability, usability, and performance
• Help with integrating contributions from other developers
• Help with integrating FHI-aims with the broader ecosystem of open-source software developments surrounding electronic structure theory
• Work with end-users of FHI-aims on issues related to their use of FHI-aims.

Benefits

You will be embedded in a larger team working on developments such as:

• Massive parallelism (CPU and GPU) and exascale computing
• Advanced electronic-structure methods (GW, coupled-cluster theory for solids, QM/MM, and more)
• A graphical user interface, and workflows facilitated by external frameworks (e.g. ASE, Fireworks).

All technical, methodological, and scientific contributions to FHI-aims are intended to be publishable and the ability to assist with and/or lead such publications is expected.

Qualifications

Your experience includes:

• Fortran and python programming. C and C++ are a plus.
• High-performance computing and parallel programming
• Experience with current software development practices (e.g., git, CMake, continuous integration)
• Experience with emerging high-performance architectures including GPUs
• A good background in quantum mechanics of the condensed phase, including density-functional theory and many-body methods for molecules, nanosystems, and solids

How to apply

Your application must include in one pdf file:

• A cover letter describing your motivation for applying (max. 1 page)
• A CV with a complete description of your academic career and relevant skills (including a description of your programming experience)
• Contact details of two potential referees
• Your degree certificate(s)

Please send your application to Sebastian Kokott.