expertise in :
- High-performance computing in quantum mechanics, molecular dynamics, and continuum mechanics.
- Mathematical and statistical methods for experiment design, uncertainty quantification, sensitivity analysis, and parameter estimation.
- numerical methods for high-dimensional problems and multi-objective optimization and solutions for:
- Computer-aided materials and molecular design.
- Process optimisation and efficient exploration of design space.
- Materials and cheminformatics.
- Integrated computational materials engineering.
- Improvement of computational models and estimation of reliability and confidence.
- Simulation-based decision support systems.