

Theoretical Science Unit
Jawaharlal Nehru Centre for
Advanced Scientific Research
Jakkur campus, Bangalore  560064


The central theme of research in my group is to determine properties of materials on the macroscopic and intermediate length and time scales through a nonempirical description of their chemistry and microscopic structure. It usually starts with computational solution of electronic motion treated within a quantum mechanical density functional theory and identifies the lowest energy degrees of freedom and their interactions. An effective (model) Hamiltonian is then derived by integrating out the rest of the degrees of freedom. This firstprinciples Hamiltonian is then used in largescale simulations that yield properties of materials at different scales. Owing to continuing advances in computers and algorithms, it is now possible to characterize and design new materials, particularly at the nanoscale, based mostly on such simulations.

