Ab Initio Theory of Materials

Research Collage

Our research focuses on problems in material science from the perspective of computational theory. Using atomistic simulations as tools we study the variety of physical and chemical phenomena occurring in materials with an aim to understand their origin and their characteristics. Topics featuring in our research include renewable materials for energy storage and conversion, chemical and physical phenomena at the nanoscale, electronic and structural phase transitions , surface and interface electronic structure, and excited state dynamics in semiconductors and photochemical systems.


Positions available currently in the group

1. We are looking for bright and motivated Ph.D. students for working in the following areas :
- Modeling photo-induced phenomena in materials from first-principles.
- Electron-transfer mechanisms in excitonic solar cells.
- Ferroelectrics and multi-ferroics.

2. Openings for Post-doctoral Fellows available. Please contact vardha@iiserb.ac.in for application and details
3. A Junior Research Fellow position immediately available. Please contact vardha@iiserb.ac.in for application and details.


  • Aug. 12, 2019 : Work on discovery of multi-ferroic half-metallic phase in Sr-doped Bi2FeCrO6 accepted in Phys. Rev. Lett.

  • Jan. 17, 2018 : Work on mixed metal multiferroic MOF appears in Phys. Rev. Materials.

  • Nov. 1, 2017 : Paresh defends his thesis successfully. Congratulations Paresh!.

  • Oct. 7, 2017 : Nesta and Ardhra win Best Poster Award at Interactions 2017.

  • Feb. 19, 2016 : Work on strain dependence of magnetisation in BFCO gets accepted in Phys. Rev. B

  • Ankita wins Best Poster Award at Interactions 2015.

  • Oct. 10, 2013 : AITG finally moves in to new office at Bhauri!

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