Computational Materials Science


The Computational Materials Science Group focuses its research activities on the development and use of simulation software to predict, explain and explore structures, properties, and behaviour of materials. Various approaches are used and these include first principles quantum mechanical calculation, energy minimisation, molecular dynamics, Monte Carlo, dynamics mean field density functional theory as well as finite element method.

A broad range of materials are being examined. These include self-assembled system, electroactive polymers, superconductors, carbon based buckyballs and nanotubes, semiconductors, shape memory alloys, intermetallic, and some metals. The simulation activities are supported by workstations, LINUX HPC (High-Performance Computing) CLUSTER, and other computing facilities housed in the Computing Lab. While some of the works utilize commercial off-the shelf software like Materials Studio, ABAQUS, Ansys and Cerius, some develop their own using Java, Fortran and C++.

The group also focuses on applying artificial intelligence based techniques towards property, process optimisation and novel materials development. Artificial neural networks, genetic algorithms and other gradient based methods are cleverly coupled to achieve this. The computations are performed on a standalone PC with either a Linux OS (Redhat 9) or Windows.

Areas of Research:

  • Computational Design of Materials and Device at Nanoscales
  • Computer Assisted Materials Synthesis (Selection and Prediction)
  • Modelling and Simulation of Self-assembled Systems
  • Atomistic Simulation and Modelling of Defects and Processing in Materials
  • Continuum scale Modelling and Simulation
  • Computer Assisted Process and Property Optimisation
  • Life Prediction
  • Quantum-mechanical, Classical Simulations and Modeling of the Electronic, Structural, Energetic and Dynamical Properties of Functional Materials
  • Computational Electrodynamics
  • Plasmonics

Typical Research Projects:

Staff members: