Center for Computational Science & Molecular Modeling Simulation
The Computational science lab at CRIF, SSSIHL, broadly explores, the 3 facets: Medicine, Materials and Energy using Molecular Docking, Molecular Dynamics, Metabolomics, ab initio DFT studies, and QM-MM simulations.
Functions as the symbiotic prosthetic for interdepartmental research.
Innovative economic strategies in the design of multi-functional materials.
Computational support in the intuitive rationale for the design of energy devices/fuels.
Computational prowess, using ab-initio (first principles) codes like WIEN2k and QUANTUM ESPRESSO to gain insights into various functional materials has been developed. The codes based on Molecular dynamics like LAMMPS to get thermal and mechanical properties of materials are being used. The structures of any functional materials can be studied using VESTA software, which enables theoretical prediction of XRD pattern and electron densities of the systems. Electronic structures and Fermi surfaces to comprehend the electronic properties of the system and to gain a vital insight into any other interesting properties of materials are being extensively studied. The electrical and phonon transport properties are probed using BoltzTraP and LanTraP software.