Materials Sciences
First-principles calculations for novel material discovery
Computational Materials Sciences from First-Principles Calculations
Solving effective many-body Schrodinger or (semi-) Dirac equations by using various theoretical methods, computing algorithms as well as high-performance supercomputing techniques.
Key Objectives
-
Extending human knowledge on materials under various conditions, often beyond direct experimental observations
-
Predicting novel physical properties of new materials based on computational materials design
Our Approach
Theoretical Methods
Advanced quantum mechanical approaches including DFT, GW, and beyond
Computing Algorithms
Efficient numerical methods optimized for large-scale simulations
HPC Techniques
Leveraging supercomputing resources for complex calculations
Research Applications
2D Materials
Graphene, transition metal dichalcogenides, and van der Waals heterostructures
Topological Materials
Topological insulators, Weyl semimetals, and quantum anomalous Hall systems
Energy Materials
Battery materials, catalysts, and solar cell components
Quantum Materials
Superconductors, magnetic materials, and strongly correlated systems