Introduction:
We use first-principles and atomistic simulations to understand how electronic structure, atomic motion, and microscopic interactions determine material properties. Our research connects fundamental questions in materials physics with applications in catalysis, photovoltaics, thermoelectrics, and related functional materials. Although we are primarily a computational group, we work closely with experimental collaborators at IISER Pune and outside, connecting atomistic simulations with experimentally relevant materials problems.
Research methodology:
Density Functional Theory (DFT), time-dependent DFT, molecular dynamics, nudged elastic band (NEB), Kinetic Monte Carlo (KMC), Machine Learning Interatomic Potentials (MLIPs).
For prospective PhD. students:
Students interested in computational physics, condensed matter, materials modelling, and electronic structure methods are encouraged to explore our research.
Currently we are looking for students to work on one of the following areas:
(a) High entropy half Heuslers for thermoelectric applications.
(b) Transition metal nitrides/carbides for electrocatalytic applications.
(c) Developing platform for Simulation of Photo-induced Catalytic Processes.
All the projects involve DFT based calculations and developing machine learning models.
For more details regarding open projects please write to:
Prasenjit Ghosh
Professor,
IISER Pune
Email: pghosh@iiserpune.ac.in