Offer 303 out of 432 from 31/01/24, 16:27


Helm­holtz-Zen­trum Dres­den-Ros­sen­dorf e.V.

Through cutting-edge research in the fields of ENERGY, HEALTH and MATTER, Helmholtz-Zentrum Dresden-Rossendorf (HZDR) solves some of the pressing societal and industrial challenges of our time. Join our 1.500 employees from more than 70 nations at one of our six research sites!

The Center for Advanced Systems Understanding (CASUS) is a German-Polish research center for data-intensive digital systems research. CASUS was founded in 2019 in Görlitz and conducts digital interdisciplinary systems research in various fields such as earth systems research, systems biology and materials research.

CASUS is looking for a

PhD student (f/m/d) Many-Body Force Fields for Chemically Accurate Molecular Dynamics Simulations


Working field:

In this role, you will contribute to ongoing research efforts aimed at developing innovative simulation methods for a comprehensive understanding of the structure and dynamics of matter. Using principles from quantum mechanics, we combine artificial intelligence with materials simulations and high-performance computing to conduct simulations under various conditions.

Your primary task is to create a data-driven model of interatomic potentials that are both transferable and thermochemically accurate, enabling high-fidelity molecular dynamics simulations of molecular systems. The novelty of your project lies in leveraging highly accurate data from full configuration interaction (FCI) calculations, automated workflows on high-performance computing systems, and novel developments in multivariate polynomial interpolation to overcome the curse of dimensionality. Collaboration with peers both within and beyond the research group will be integral to achieving the objectives of this project.

Your tasks include:

  • High-Fidelity Data Generation: Generate high-quality datasets of potential energy surfaces for molecular systems using a wave-function-based method (full configuration interaction)
  • Automated Workflows: Utilize automated workflows on high-performance computing systems for efficient data generation
  • Model Development: Construct transferable parametrizations of datasets using advanced multivariate polynomial interpolation techniques
  • Collaboration: Collaborate with peers, both within and beyond the research group, on related research topics
  • Mentoring: Supervise and mentor junior lab members
  • International Engagement: Collaborate with our international partners
  • Dissemination: Present your scientific findings at academic venues and publish research in peer-reviewed journals


  • Master´s degree in Chemistry, Physics, or a related field
  • Strong background in theoretical chemistry, computational chemistry, condensed-matter physics, materials science, or a related discipline
  • Background in statistical methods or machine learning
  • Motivation to work collaboratively in a team-oriented environment
  • Excellent professional communication skills
  • Experience or knowledge in the following areas is a plus:
    - Experience with electronic structure simulation codes (MOLPRO, NWChem, PySCF)
    - Proficiency in programming languages (Fortran, C/C++, Python)
    - Automated simulation workflows (AiiDA, AFLOW)
    - Distributed version control (SVN, Git)

What we offer:

  • A vibrant research community in an open, diverse and international work environment
  • Opportunities for scientific excellence and extensive national and international networking
  • A structured PhD program with a comprehensive range of continuing education and networking opportunities - more information about the PhD program at the HZDR can be found here
  • Salary and social benefits in accordance with the collective agreement for the public sector (TVöD-Bund) including 30 days of paid holiday leave, company pension scheme (VBL)
  • We support a good work-life balance with the possibility of part-time employment, mobile working and flexible working hours
  • Numerous company health management offerings
  • Employee discounts with well-known providers via the platform Corporate Benefits
  • An employer subsidy for the "Deutschland-Ticket Jobticket"

How to apply:

Kindly submit your completed application (including cover letter, CV, diplomas/transcripts, etc.) only via our Online-application-system: