Join Helmholtz-Zentrum Dresden-Rossendorf (HZDR), a leader in cutting-edge research in the fields of ENERGY, HEALTH, and MATTER, addressing societal and industrial challenges with 1,500 employees from over 70 nations at six research sites.

We invite you to be part of our diverse and international team at the Center for Advanced Systems Understanding (CASUS) in Görlitz. We are currently accepting applications for a Ph.D. position focused on developing many-body force fields for chemically accurate molecular dynamics simulations.

Scope of Your Job

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

• 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.

Qualifications 

Your profile should include:

• A M.Sc. 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).

Our Offer

• A dynamic research community in an open, diverse, and international work environment.
• Opportunities for scientific excellence and extensive national and international networking.
• A structured Ph.D. program with a comprehensive range of continuing education and networking opportunities.
• Competitive salary and social benefits in accordance with the collective agreement for the public sector (TVöD-Bund E13 75% limited to three years), including 30 days of paid holiday leave and a company pension scheme (VBL).
• Support for work-life balance, including part-time employment, mobile working, and flexible hours.
• Various company health management offerings.
• Employer subsidy for the "Deutschland-Ticket".

To apply, please submit your application online via the HZDR application portal. Include a one-page cover letter, a tabulated CV, and copies of recent academic certificates, transcripts, diplomas, and degrees.

More details: https://www.hzdr.de/db/Cms?pNid=490&pOid=70374&pContLang=en

Contact HR ([email protected]) and Attila Cangi ([email protected]) for inquiries.