We are Materials Theory and Simulation Group, and are broadly interested in:
- Quantum ab-initio theory for real materials
- Machine Learning and material database generation
- Topological phase of insulators and metals
- MXene: non van der Waal two-dimensional material
- Physics and chemistry of hydrogen interactions with materials
- Hydrogen generation and storage
- Mechanical, structural, electronic, and magnetic, properties of nanostructures including graphene, nanowires, nanotubes, and nanoclusters
- Theory of defects, impurities, doping and diffusion in bulk and reduced dimensional systems
- Thermal and electrical transport
- Quasiparticle and optical excitations
- ThSim group congratulates Rinkle Juneja for getting best poster award at IUMRS-ICEM 2018
- ThSim group congratulates Rafia Ahmad for successfully completeing her PhD and acquiring Postdoctoral position in KAUST, Saudi Arabia.
- ThSim group congratulates Deya Das for acquiring Postdoctoral position in University of Connecticut, USA.
- ThSim group congratulates Dr. Atanu Samanta and Dr. Babu Ram Sharma for acquiring Postdoctoral position in Bar-Ilan University, Isreal, and KIST, Korea respectively.
- ThSim group congratulates Avanish Mishra for getting best poster award “Kawazoe Award” at ACCMS TM 2016.