Your Job:
The overarching goal is to implement a code for multiscale quantum mechanics / molecular mechanics (QM/MM) molecular dynamics simulations using a Quantum Centric Supercomputing (QSC) approach [1,2] for the QM problem. This will be integrated within the in-house MiMiC framework [3] and applied to study proton transport in H+-coupled transporters. The project will be carried out in collaboration with a team of experts at FZJ (INM-9: Institute of Neuroscience and Medicine - Computational Biomedicine, IBI-1: Institute of Biological Information Processing - Molecular and Cellular Physiology; JSC: Jülich Supercomputing Centre) and from the US (IBM Research and Michigan State University).
Specific tasks include:
1. Implement the classical components of the Sample-Based Quantum Diagonalization [1] method within the MiMiC multiscale simulation framework
2. Develop and integrate a communication interface between quantum computers (via Qiskit) and classical HPC resources
3. Validate the QCS-MiMiC implementation on IBM’s ibm_cleveland quantum computer by reproducing recently published benchmark QM/MM simulations [2]
4. Apply the developed code to simulate proton transport in vesicular glutamate transporters
5. Collaborate closely with an interdisciplinary team across quantum computing, molecular simulation, and neurobiology
6. Participation in conferences in Germany and abroad (incl. presenting your research results)
7. Exchange with internal and external as well as national and international project partners
8. Preparing scientific publications and project reports
[1] Kaliakin, D., Shajan, A., Moreno, J. R., Li, Z., Mitra, A., Motta, M., Johnson, C., Saki, A. A., Das, S., Sitdikov, I., Mezzacapo, A., & Merz, K. M. (2024). Accurate quantum-centric simulations of supramolecular interactions.
[2] Bazayeva, M., Li, Z., Kaliakin, D., Liang, F., Shajan, A., Das, S., & Merz, K. M. (2025). Quantum-Centric Alchemical Free Energy Calculations. Mm, 1–35.
[3]
Your Profile:
9. University degree (Master) in Physics, Chemistry, Computer Science, or related fields, with an overall grade of at least “gut” (or equivalent, cum laude)
10. Expertise in quantum mechanics; Experience with HPC, programming (, Python, C/C++), and/or scientific computing is a plus
11. Strong interest in quantum computing and molecular simulations
12. Willingness to work in an interdisciplinary, international team
13. Fluent command of written and spoken English
14. High degree of independence and commitment
15. Very reliable and conscientious style of working
Please feel free to apply for the position even if you do not have all the required skills and knowledge. We may be able to teach you missing skills during your induction.
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 offer ideal conditions for you to complete your doctoral degree:
16. A large research campus in a green setting, offering excellent opportunities for networking with colleagues and for sports and recreation alongside your work
17. Excellent scientific and technical infrastructure
18. Opportunity to participate in (international) conferences and project meetings
19. Continuous professional support from your scientific supervisors
20. 30 days of annual leave
21. The option of flexible working arrangements
22. Targeted services for international employees, through our International Advisory Service
23. Further development of your personal strengths, through an extensive range of training courses; a structured program of continuing education and networking opportunities specifically for doctoral researchers via JuDocS, the Jülich Center for Doctoral Researchers and Supervisors:
In addition to exciting tasks and a collaborative working atmosphere at Jülich, we have a lot more to offer:
We offer a 4-year PhD position. Salary and social benefits in conformity with the provisions of the Collective Agreement for the Civil Service (TVöD). Depending on your qualifications and the precise nature of the tasks, salary grade 13 TVöD-Bund (up to 100%) and additionally 60 % of a monthly salary as special payment („Christmas bonus“). The monthly salaries in euro can be found on the BMI website: