The Modelling Lab

At the NAFUMA group, we are exploring the properties of scientifically and technologically important materials using accurate density functional calculations. Our theoretical simulations are supplementary and complementary to the experimental activities going on in our department.

The properties we study are ...

Available Tools

  • Tight Binding Linear Muffin-tin Orbital Method (TBLMTO).
  • Full Potential Linearized Augmented Plane Wave Method (FLAPW-WIEN97).
  • Vienna Ab-initio Simulation Package (VASP).
  • CRYSTAL03 
  • Material Studio  
  • Quantum ESPRESSO

In addition, we have developed necessary tools to three-dimensional visualization of charge density, charge transfer and electron localization function (ELF). Such visualization tools will be used to bring out the bonding nature, localization of charges at the nanolaminates, interphases etc.

To know more, click here



Ponniah Vajeeston

Helmer Fjellvåg

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Published Sep. 12, 2017 4:51 PM - Last modified Dec. 9, 2020 3:08 PM