In mid-2006, the Nano Mission Council (NMC) of the Department of Science and Technology, sensing the need for advanced computational resources for computational materials science researchers, invited proposals for the establishment of Centres for Computational Materials Science (CCMS). With five active computational researchers working in that domain, JNCASR was selected as one of the Centres.

In February 2007, the CCMS at JNCASR created a 5 Teraflop High Performance Computing (HPC) facility in a modern data centre, which is still up and running today (although outpaced by many smaller computers now)! Using this facility and another 6 Teraflop HPC machine established in 2010, researchers at JNCASR have worked on a variety of research problems: nanomaterials, clusters, nanocatalysis, spintronics, fracture, grain boundary growth, supercooled liquids, room temperature ionic liquids, and so forth. The outcome of this research was published in prestigious international journals.

The HPC facility also provided a platform for scores of students to earn their Ph.D., who used it to develop new algorithms, software and apply computational methods to address several questions in materials science. Many of these students have gone on to establish independent research careers in academia and industry, both in India as well as abroad. The establishment of CCMS at JNCASR has also enabled its researchers to impart training to hundreds of students and researchers from all over India on various aspects of computational materials science including programming, application software and porting. This was accomplished through and practical hands-on sessions on various application software packages spanning a vast area: biomolecular simulations, ab initio density functional theory calculations, many body calculations, molecular dynamics simulations and electronic structure calculations. These tutorial sessions were facilitated through the establishment of a modern Instructional Computing Classroom which too was established in 2006.

Consequent to the stellar outcome of its first grant to researchers at JNCASR, the Mission on Nanoscience and Technology of DST once again granted a Thematic Unit of Excellence in Computational Materials Science (TUE-CMS) in late 2011 supporting two additional HPC facilities of 12 Teraflop capacity & 110 Teraflop respectively. An advanced datacentre which can host up to 800 Teraflop of computing facility too was established. Boosted by such facilities, the researchers blazed a trail of discoveries. Some of these were: 

• Showed that the shape of nanoparticles can be tuned by doping the support that they are deposited on by using quantum mechanical computations.
• Demonstrated the viability of formation of a crystalline form of carbonic acid under moderate pressures which can aid in the storage of carbon dioxide
• Stable black phosphorus used as anode material for highly polarizable Mg ion rechargeable battery for repeated fast charging/discharging processes due to covalency induced cooperativity
• Machine Learning based computational scheme developed for use in high-throughput screening of materials to predict functional materials, such as those used in catalyzing reduction of CO₂ to methanol addressing the problems of energy and environment through Carbon recycling technology
• Demonstrated the mechanism  of action of a novel class of antibiotics which self-assemble in bacterial membranes and disrupture them using molecular  dynamics
• Demonstration of a novel liquid-liquid phase transition in silicon, and exploration of its consequences

Currently, six scientists of JNCASR are associated with the TUE-CMS at JNCASR. Since 2006, more than fifty of their students have received Ph.D. and currently close to 30 Ph. D. and Master’s students are actively working on computational materials science using the facilities established via CCMS and TUE-CMS. More than 550 publications reporting original research have been published in leading international journals since 2007. Keeping in view their ability to carry out High Performance Computation based research, the JNCASR was also selected as one of the Centers where a 650 Teraflop Supercomputer will be installed and operationalized by March, 2019 under the first phase of National Supercomputing Mission, jointly being operated by DST and M/o Electronics and information Technology (MeitY).