PhD in Materials Modelling

The section for Autonomous Materials Discovery (AMD) at DTU Energy is looking for an outstanding candidate for a PhD scholarship within the field of atomic scale modelling of magnetic superlattices for tuneable electrocatalysis./nTo do so, you will combine atomistic simulations (density functional theory and ab-initio molecular dynamics simulations) with new machine learning models to parameterize machine learning force fields able to extend the length scale of the simulations and, at the same time, accurately describe the subtle interaction between local magnetism and catalytic mechanisms./nOverall, you will contribute to the development of AI-enhanced autonomous workflows for interface. These implementations will be general and will be applied to core technologies of the department, e.g., batteries and catalysts./nThe workplace is DTU Lyngby Campus./nThe employment is expected to start 1 August 2026, or according to mutual agreement.