I work at the intersection of atomistic simulations, data-driven models and inverse design, with a focus on solid electrolytes for all-solid-state batteries and related energy materials.
The long-term goal is to accelerate the discovery of stable, high-conductivity solid electrolytes that can enable safer and more efficient all-solid-state batteries.
The transition to green energy requires safe, scalable and affordable energy storage. Solid-state batteries promise higher energy densities and improved safety compared to conventional liquid-electrolyte cells.
Discovering suitable solid electrolytes is challenging because of the vast chemical and structural design space and the demanding stability and conductivity requirements.
I develop periodic deep generative models that can propose candidate crystal structures conditioned on target properties such as thermodynamic stability and ionic conductivity.
These models are integrated with high-throughput first-principles calculations and workflows for screening and refinement.
The overarching goals of the project include:
Before focusing on solid-state batteries, I worked on atomistic modelling of solid–liquid interfaces, electronic properties of topological materials and high-throughput discovery of functional materials.
At Qpi Volta I contributed to projects on high-throughput discovery of solid electrolytes for Na-ion batteries, machine-learning interatomic potentials for interfaces, and environmentally friendly materials for diverse applications.
This work connected industrial needs in energy materials with state-of-the-art simulation and data-driven methods.
At JNCASR I worked on atomistic modelling of solid–liquid interfaces, studying the dissolution of platinum in water using first-principles simulations, in collaboration with researchers at Lawrence Livermore National Laboratory.
The project combined surface science, electrochemistry and ab-initio modelling.
During my Master’s at IIT-BHU I studied electronic properties of topological insulators and Weyl semimetals using first-principles calculations, with a broader background in condensed matter physics and quantum information.
This early work shaped my interest in materials informatics and quantum-mechanical modelling.
A full, always-up-to-date list of publications and research outputs is maintained in institutional databases and academic profiles.
The DTU Research Database entry aggregates peer-reviewed articles, conference contributions and related outputs linked to my affiliations.