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

The Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf, is looking for a PhD student to work on a project related to the development of many-body force fields for chemically accurate molecular dynamics simulations.

Scope of your work:
In this role, you will contribute to ongoing research efforts aimed at developing simulation methods for a comprehensive understanding of the structure and dynamics of matter. Using principles from quantum mechanics, we combine artificial intelligence with materials simulation and high performance computing to perform simulations under various conditions.
Your primary task is to create a data-driven model of interatomic potentials that is both transferable and thermochemically accurate, enabling high-fidelity molecular dynamics simulations of molecular systems. The novelty of your project lies in the use of highly accurate data from full configuration interaction (FCI) calculations, automated workflows on high performance computing systems, and new developments in multivariate polynomial interpolation to overcome the curse of dimensionality.

More details can be found here:
https://www.hzdr.de/db/Cms?pNid=490&pOid=71119&pContLang=en