Theory, Modeling and Simulation
The group actively building capabilities for computations at all length scales from atomistic calculations to the continuum and large scale calculations:
- Ab initio Methods (Density Functional Methods, Post Hartree-Fock Methods, Hybrid Quantum-Classical, Green-Function and Quantum Monte Carlo) for electronic structure, transport, stability and reactivity of chemical reactions and materials for solar energy and storage applications.
- Data processing libraries for materials guided search
- Open Quantum dynamics theories for quantum coherence and transport
- Molecular Dynamics, Fluid Dynamics and Multiscale Methods for large scale calculations for photovoltaics, energy storage, membranes for water desalination and for aquifer recharge.
- Optimization Methods for device optimization and smart grid integration.
The group has expertise in: Electronic structure calculation codes, molecular dynamics codes, Finite Element codes, theoretical modelling tools, commercialized software: VASP, parallel Mathematica, parallel Matlab, ADF, Visualization tools and Quantum Wise; and High Performance Computing Lab: cluster for calculation and modelling