Postdoc - Development and Implementation of Molecular Level Simulations for The Exascale Age of Supercomputing

**Your Job**:
The effective utilization of the newly installed first Exascale computer in Europe, called Jupiter, soon to be online at Forschungszentrum Jülich GmbH, asks for a high level of preparedness as it represents a paradigm change in the way supercomputing resources are employed in atomistic simulations.

The individual to be hired for this position will fulfill a crucial role in enabling game-changing energy materials research along two crucial directions of atomistic simulations:

- Accelerated methods for quantum chemistry calculations employing for example (but not limited to) Quantum-ESPRESSO, LAMMPS, CP2K, NWChemEx, or Fleur software. The main effort will focus on the efficient utilization of GPU power.
Deep potentials obtained from Machine Learning for the acceleration of molecular dynamics simulations.
- The Jupiter Exascale infrastructure at Forschungszentrum Jülich GmbH will be used by members of IET-3 institute to investigate stable structural arrangements and phase transitions in multi-compound materials, understand structure formation in complex systems (such as water-filled polymer electrolyte membranes and interfaces comprising metal electrodes, liquid electrolyte and ionomer films), unravel the local reaction environment at highly realistic electrochemical interfaces, decipher multistep reaction mechanisms in electrocatalysis, and more. Workflows specifically adapted for these simulations will be developed, tested, optimized and deployed. Exascale infrastructure will be utilized for large-scale calculations to re-train and fine-tune robust LLM-based models, enabling the next generation of data management models in the energy materials domain.

Your Tasks in Detail
- Provide assistance to junior and senior research staff in developing proficiency in the use of Exascale resources.
- Development and adaptation to supercomputing resources of computational workflows that allow effective utilization of multi
- GPUs nodes architectures
- Close cooperation with other institutes at Forschungszentrum Jülich and beyond on various aspects of scientific high performance computing
- Publication and presentation of results in high-ranking and recognized journals
- Participation in national and international conferences
- Help in supervising students
- Support in the preparation of third-party funding proposals

**Your Profile**:

- Masters and PhD degree in fields related to scientific computing
- Experience in high performance/scientific computing, atomistic simulations/molecular dynamics, ML/AI methods and coding.
- Experience in computational chemistry, physics, materials science or related discipline.
- Fluency in mainstream programming languages (i.e., C/C++, Fortan90, Python); ability to write programs for execution on GPUs.
- Interest in Exascale computing and energy materials simulations.
- Ability to manage HPC clusters and servers.
- Excellent communications skills, scientific curiosity and interest in interdisciplinary research.
- Fluency in written and spoken English

**Our Offer**:
We work on the very latest issues that impact our society and are offering you the chance to actively help in shaping the change We support you in your work with:

- Deep and diversified expertise in high performance computing and computer-aided materials modelling and design
- World-class supercomputing infrastructure, including Europe’s first Exacale supercomputer JUPITER
- Stimulating, vibrant environment of large research center
- Open-minded and stimulating discussion culture; opportunities to develop and diversify professional skills
- Comprehensive training courses and individual opportunities for personal and professional further development
- Networking with leading academic and research partners
- Ideal conditions for balancing work and private life, as well as a family-friendly corporate policy supported by our Equal Opportunities Bureau
- Targeted services for international employees, e.g. through our International Advisory Service
30 days of annual leave and provision for days off between public holidays and weekends (e.g. between Christmas and New Year)

We offer you an exciting and varied role in an international and interdisciplinary working environment. The position is for a fixed term of 2 years, with possible long-term prospects. Salary and social benefits will conform to the provisions of the Collective Agreement for the Public Service (TVöD-Bund) depending on the applicant’s qualifications and the precise nature of the tasks assigned to them.