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To the age-old practice of our scientific pursuits that is primarily based on experiments and theory, a rather
new addition is computation. Thanks to the tremendous improvement of our computational resources, in
recent years, enabling us to tackle scientific problem from an altogether different perspective with an
affordable computational cost and reasonable time, richly supplementing the existing experiments and theory
and even transcending beyond. To this end, the impact of computational calculations to predict new materials
and augmenting our understanding of the structure and properties of materials is humongous. In my
presentation, I will emphasise the recent advancement of first principles calculations spanning over a length
scale domain beginning from few atoms and molecules to few thousands of atoms, covering nanomaterial,
liquids, 2D material and soft-condensed matter. From the point of view of my own research, typical
applications pertain to that in catalysis, sensing, spectroscopy and energy harvesting and storage, amongst
others. The major workhorse in all such calculation is the modern density functional theory (DFT) based
techniques, which I predominantly use, albeit touching on few other methods like classical molecular
dynamics (MD) and first principle MD methods, which I resort to at times. I will also attempt to strike a
synergy between some of our computational results with experiments, highlighting the predictive power and
reliabilities of computational approaches. In the later part of my talk, I will focus on my recent interest on
understanding the fundamental electronic properties of 2D materials and finding out their potential
applications. |