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India’s centres that compute materials for the future

In February 2019, a conference in Paris brings together world leading experts who imagine new materials and compute ways of bringing them to life—the International Conference on Computational and materials Science.
This new and emerging field can form the basis of future of the world-- new materials with properties that can offer solutions for future energy storage, sustainability and durability.

As materials science gallops ahead, a wide range of computational tools are being increasingly used to ‘mimic’ or simulate properties of materials and improve upon them. This has led to an emerging discipline in computational materials modeling, simulation, virtual testing, and so on.

Realising the necessity of strengthening India’s capacity in this discipline, DST decided to pool together existing expertise residing in different institutions all over India to build a network of Centre for Computational Materials Science (CCMS) facilities spread across some of the best institutions in different states of India.

The CCMS at JNCASR, Bangalore, IISc Bangalore, S N Bose National Centre for Basic Sciences, Kolkata and SP University of Pune have contributed to significant research in nanomaterials, clusters, nanocatalysis, fracture, grain boundary growth, supercooled liquids, room temperature ionic liquids, spin crossover phenomena in polymer, magnetism in graphenes and so on.

The researchers transcribe the fundamental laws of physics into a computer and ‘replicate’ materials of any kind -- real as well as imaginary ones. They then solve equations corresponding to such laws using computers and see how well they stack up against what one observes as their properties in the real world. For detail and accuracy that are necessary for such an operation, highly powerful computers are needed and the CCMS supported by DST provides for that.

All in all, the experience with the Computational Materials Science Centre supported by Nano Mission of DST has played a major role in the growth of this field in the country and is inarguably a success story!