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