Materials Theory and Simulation Group

Materials Research Center

Indian Institute of Science, Bangalore

PROF. ABHISHEK K. SINGH
GROUP LEADER

Materials Theory and Simulation Lab, MRC, IISc Email: abhishek@iisc.ac.in

At ThSim, we dabble in all

  • Quantum ab-initio theory for real materials
  • Machine Learning and material database generation
  • MXene: non van-der Waals two-dimensional material
  • Machine learning and image processing for structural materials
  • Computational Catalyst Material Design for applications in clean energy
  • Topological phase of insulators and metals
  • Theory of defects, impurities, doping and diffusion in bulk and reduced dimensional systems
  • Thermal and electrical transport
  • Quasiparticle and optical excitations
  • Mechanical, structural, electronic, and magnetic, properties of nanostructures including graphene, nanowires, nanotubes, and nanoclusters
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In the News

Highlights

Latest from MRC ThSim

Dr. Ritesh joins University of Chicago

ThSim group congratulates Dr. Ritesh Kumar for successfully defending his PhD thesis and acquiring a Postdoctoral position at Pritzker...

See more updates

Opportunity!

Postdoctoral position available on the application of AI/ML approach on structural safety. (02 Aug 2023)

More Details