Post-Doctoral Researcher in Computational Catalysis

About the role

The Postdoctoral Scholar will conduct computational research focused on developing and implementing new electronic‑structure methods in the Vienna Ab Initio Simulation Package (VASP). The work centers on an implicit adlayer model for high‑coverage adsorbate environments in heterogeneous catalysis.

Key responsibilities

• Develop and implement new algorithms in VASP for implicit treatment of adsorbate adlayers, including free‑energy functionals and adsorbate‑surface interactions.
• Extend methodology to complex adsorbates and catalytic systems, performing testing, benchmarking, and validation against explicit DFT calculations.
• Analyze computational results, collaborate with the PI and team, and contribute to manuscripts, presentations, and reports.

Required profile

• PhD in Chemical Engineering, Physics, Materials Science, Computational Science, Chemistry or a related field.
• Experience with density functional theory, scientific software development, and high‑performance computing in Linux environments.
• Research experience in computational chemistry, condensed‑matter physics, or materials modeling is preferred.

Required skills

• Proficiency in modern Fortran and compiled scientific programming languages.
• Experience with VASP or other large‑scale electronic‑structure codes.
• Knowledge of plane‑wave DFT, numerical optimization, iterative eigensolvers, and self‑consistent‑field methods.
• Familiarity with parallel HPC, surface science, adsorption, and heterogeneous catalysis.