Materials discovery from first principles.
I help R&D teams find and understand new materials with density functional theory, machine-learning interatomic potentials and high-throughput workflows.
Services
- First-principles calculations
- DFT of the electronic, magnetic and structural properties of candidate materials.
- Machine-learning interatomic potentials
- Training data generation, curation and quality checks, potential training and validation, and active learning.
- High-throughput screening
- Screening campaigns across a materials search space, with candidates ranked for synthesis.
- Workflows and software
- Validated, documented simulation pipelines your team can run and extend.
- Scientific advice
- Technical reviews, research planning and team discussions in computational materials science.