PhD: DFT-Driven Atomistic Design for Solid Oxide Cells

Technical University of Denmark; Kongens Lyngby; On-site; DKK 380,000 - 430,000; Full time

Job summary

Technical University of Denmark (DTU) invites applications for a PhD scholarship in the Physics research area. The successful candidate will work on atomistic simulations, DFT, and machine-learning interatomic potentials, contributing to electrochemistry and catalysis studies in solid oxide materials.

The position is based at DTU Physics in Denmark, offering an international research environment and opportunities for collaboration across DTU campuses.

Qualifications

• Atomistic modelling and DFT experience
• Python programming experience
• Machine learning experience
• Knowledge of materials science, electrochemistry or catalysis
• Communication skills

Responsibilities

• Conduct atomistic modelling and DFT studies for materials of interest.
• Develop and optimize Python workflows for simulations and data analysis.
• Collaborate with DTU Physics researchers in an international environment.
• Assist in dissemination of results through reports and talks.

Skills

Python programming

DFT experience

Machine learning

Materials science

HPC / Linux

Communication skills

Tools

GPAW

VASP

ASE

MACE

NequIP

Job description

Technical University of Denmark (DTU) invites applications for a PhD scholarship in the Physics research area. The successful candidate will work on atomistic simulations, DFT, and machine-learning interatomic potentials, contributing to electrochemistry and catalysis studies in solid oxide materials.

The position is based at DTU Physics in Denmark, offering an international research environment and opportunities for collaboration across DTU campuses.