Computational Materials Research Group

The research group is primarily concerned with the theoretical understanding of a wide range of materials' properties, behavior and structures through modeling and simulation. Such predictive results would be of tremendous help in the discovery and development of new and novel materials. 

Research topics of interest to the group are:
  • Self-assembly of adatoms on semiconductor surfaces
  • Defect evolution and migration on bulk and surface of materials
  • Two-dimensional (2D) materials for energy conversion and storage 

  • Density Functional Theory (DFT)
  • Monte Carlo and Kinetic Monte Carlo (kMC)
  • Genetic algorithm 
  • Ab-initio random structure searching (AIRSS)

As part of its collaboration and research interests, the group also does research in the following fields:
  • Multi-agent based modeling and simulations of social phenomena 
  • Cellular automata studies of biological systems
  • Instrumentation and algorithm development in digital image processing
  • Instrumentation involving diffused reflectance spectroscopy

                                         click image for an enlarged view 

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