PhD in Multiscale Modeling of Condensed Matter for Energy & Environment

About the role

This PhD focuses on developing a multiscale computational framework that combines Density Functional Theory (DFT) and Molecular Dynamics (MD) to study electronic structure, defect physics, and interface properties of condensed‑matter systems relevant to energy and environmental challenges.

Key responsibilities

• Design, implement, and validate DFT‑based simulations of functional materials.
• Perform MD simulations to explore atomic‑scale dynamics and defect behavior.
• Integrate DFT and MD results into a coherent multiscale modeling workflow.
• Analyze simulation data to extract insights on material performance for energy and environmental applications.
• Contribute to the development of new simulation tools or workflows that improve accuracy and efficiency.
• Document findings in reports and scientific publications.

Required profile

• Master’s degree in materials science, physical chemistry, computational chemistry, or a closely related field.
• Solid background in quantum mechanics and solid‑state physics.
• Strong motivation for computational research, with openness to experimental collaborations.
• Proficient written and oral communication in English.

Required skills

• Experience with at least one DFT simulation package (e.g., VASP, Quantum ESPRESSO).
• Experience with at least one MD code (e.g., LAMMPS, GROMACS).
• Basic programming/scripting ability for data analysis (e.g., Python, Bash).