Computational materials theory:
From electronic motion to macroscopic properties of materials


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 non-empirical 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 first-principles Hamiltonian is then used in large-scale 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 nano-scale, based mostly on such simulations.




Useful Links
   Last modified date: 02-06-2010