Eye catcher

For any questions, do not hesitate to ask:
Dr. Michael Bussmann Tel.: +49 3581 37523 11,
+49 351 260 2616
Dr. Attila Cangi
Mrs. Inken Köhler Tel.: +49 3581 37523 10,
Mrs. Weronika Mazur Tel.: +49 3581 37523 23,
+49 171 3635554

Place of work:

Working hours:
39 h/week

6 May 2021

Online application
English / German
Job-Id: 67/2021 (1190)

The HZDR is committed to equal opportunity employment and we strongly encourage applications from qualified female candidates. We also carefully consider all applications from job candidates with severe disabilities.

Bautzner Landstraße 400
01328 Dresden

Postdoctoral Researcher (f/m/d) Data-driven Framework for Multiscale Simulations

The Center for Advanced Systems Understanding (CASUS) is a German-Polish research center for data-intensive digital systems research. For more information visit https://www.casus.science/.

We are looking for a motivated candidate (f/m/d) interested in developing a data-driven workflow for multiscale simulations of matter under extreme conditions.

The position is available at the earliest starting date.

The Scope of Your Job:

Your primary objective is to contribute to the code development of a novel simulation framework for predicting phenomena in ambient and high energy density (HED) matter. The simulation framework is built around the LAMMPS code which drives large-scale spin-lattice dynamics simulations. Your research activities will include (1) developing a data-driven machine-learning workflow to generate interatomic potentials; (2) devising suitable models and numerical workflows to parametrize the interactions of electronic spins; (3) developing numerical workflows to couple lattice, spin, and electronic degrees of freedom.   

You will work closely with scientists at CASUS who develop and apply numerical methodologies for materials science including quantum Monte Carlo, (time-dependent) density functional theory, quantum hydrodynamics, average-atom models, and machine learning. You will carry out your research in collaboration with our partners at international research institutions. Your project will contribute to the ambitious long-term goal of achieving a more accurate and consistent understanding of HED phenomena across multiple length and time scales.


  • Develop code for generating data-driven interatomic potentials

  • Develop numerical workflows to parametrize spin model Hamiltonians

  • Develop numerical workflows to couple lattice, spin, and electronic degrees of freedom

  • Communicate your scientific results at academic venues

  • Publish your scientific results in peer-reviewed scientific journals

Required Qualifications:

  • Ph.D. in physics, computer science, mathematics, or a related subject

  • Excellent programming skills in C/C++ and Python

  • Experience in distributed version control (Git)

  • Experience in methods development for molecular dynamics codes

  • Strong motivation to work in a collaborative environment

  • Excellent communication skills in a professional context (presentation of research results at scientific meetings, colloquial discussions, and writing of manuscripts)

Desired Qualifications:

  • Experience in data modeling with machine learning (Pytorch)
  • Experience with optimization algorithms
  • Familiarity with basic concepts of density functional theory and molecular dynamics
  • Experience in data generation with density functional theory (VASP, Quantum Espresso) and molecular dynamics (LAMMPS) codes

We offer:

  • A vibrant research community in an open, diverse, and international work environment
  • Scientific excellence, broad national and international science networks
  • The employment contract is limited until project completion with the possibility of longer-term prospects
  • Salary and social benefits in conformity with the provisions of the Collective Agreement TVöD-Bund
  • 30 Vacation Days per year
  • Company pension scheme (VBL)
  • A good work/life balance for which we offer assistance in the form of:
    • possibility to work part-time

    • flexible working hours

    • in-house health management

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