Postdoctoral Researcher (f/m/d) Multiscale Simulations for Matter under Extreme Conditions


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

We are looking for a motivated candidate (f/m/d) interested in performing multiscale simulations for matter under extreme conditions.

The position is available at the earliest starting date.

The Scope of Your Job:

Your primary objective is to perform multiscale simulations for computing magneto-elastic materials properties and predicting phenomena in both ambient and high energy density (HED) matter. You will utilize a novel, data-driven simulation framework. It is built around the LAMMPS code which drives large-scale spin-lattice dynamics simulations. You will support modeling of phenomena that emerge in fusion reactor walls, in cores of planets, and in components of novel energy storage devices. Likewise, your numerical modeling will support the exploration of novel physics in X-Ray scattering experiments including pulsed magnetic fields conducted at HIBEF and HLD.

Your research activities will include (1) generating training data using first-principles methods; (2) generating interatomic potentials and spin models from training data; (3) running large-scale spin-lattice dynamics simulations; (4) performing data analysis of the simulation outputs for materials properties predictions.

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.


  • Generate training data using first-principles methods (density functional theory)

  • Generate interatomic potentials and parametrize spin model Hamiltonians 

  • Perform density functional theory and large-scale spin-lattice dynamics calculations on high-performance computing platforms (on CPUs and GPUs)

  • Perform data analysis

  • 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

  • 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

  • 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 in methods development for density functional theory and molecular dynamics codes
  • Excellent programming skills in Python and C/C++
  • Experience in distributed version control (Git)

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.