The theoretical activities in the graphene project involves the Division of Materials Theory in the Department of Physics and Astronomy.
In the present activity on graphene, the theoretical investigations will primarily be based on ab-initio electronic structure calculations uisng Density Functional Theory (DFT). Electronic, mechanical, magnetic and transport properties of graphene will be studied using several methods.
One of the important goals is to study the effects of defects and their controlled manipulation to achieve novel properties related to graphene. Besides standard DFT, we will employ many-body theory based Mahan-Nozieres-Dominicis method to study dynamical core-hole effets, GW method for band-gap correction, dynamical mean field theory to study electron correlation effects, self-consistent lattice dynamics to study phonons at finite temperatures etc. The softwares to be used are both in-house and commercial, successfully applied for many different problems. National supercomputing facilities will be used heavily for large-scale computations.