The main theme of my research is Computational Materials Science. I use computational methods to investigate electronic, mechanical, transport and magnetic properties of bulk, nanostructured and low-dimensional materials. The tools we use include first-principle electronic structure methods, classical Molecular Dynamics and Monte Carlo methods.
My most recent research concerns developing a method to compute cubic and quartic anharmonic force constants from first-principles density-functional calculations. They will be used in the computation of thermal conductivity and can also be the basis of a classical interatomic potential of ab-initio accuracy for performing molecular dynamics simulations.
The following are the general research areas in which I have worked in the past few years
· Ferromagnetism in fullerenes