Computational material scientist / DFT expert
Core
Design, implement, and improve DFT-based workflows to predict functional properties of crystalline materials and screen candidates for experimental validation.
Role type
Senior IC computational material scientist (DFT expert)
Builds
End-to-end computational discovery workflows for new materials
Domain
Materials science / Computational chemistry
Deliverable
production ML models
Required skills
DFT calculations, Python programming, AI/ML for materials discovery, HPC workflow automation, scientific software practices
Preferred skills
Workflow managers (ASE, AiiDA, FireWorks), structured database management, uncertainty quantification, industrial R&D experience
Technologies
VASP, Quantum ESPRESSO, GPAW, ABINIT, WIEN2k, CASTEP, Slurm, Postgres, MongoDB, graph neural nets
Responsibilities
Design and optimize DFT pipelines for crystalline materials; develop screening strategies to down-select candidates; own computational plans and milestones; collaborate with synthesis teams to interpret results and improve models; maintain reproducible workflows and documentation.
Seniority
Senior, hands-on IC
