Computational Materials Science (CMS) laboratory was started in 2023. We employ first-principles based Density Functional Theory (DFT) to understand the properties of materials at the atomic level. DFT is a quantum mechanical technique that allows us to compute and comprehend the behaviour of electrons in materials precisely. It provides a robust framework for studying the structural, electronic, magnetic, and optical properties. The advent of high-performance computing facilities and the integration of DFT formalism with advanced computational techniques make it a cornerstone of modern computational materials science. Our primary goal is to discover novel materials, explain materials behaviour and mechanisms, interpret experimental results and develop materials theory.