Mentor : Dr. Sanghamitra  Neogi
Institute: Department of Chemistry, Ann and H.J. Smead Aerospace Engineering Sciences, CU Boulder, CO 80303, USA

 Why do some materials conduct while others insulate? Why does swapping one atom or tweaking a bond angle transform a material's entire electronic behavior?

These questions inspire my work at the intersection of quantum chemistry and materials science.

Traditionally, materials discovery moves forward: we choose a material, simulate its properties, and hope for something useful.
But what if we flip the script?

Can we reverse-engineer material compositions from a desired band gap or dispersion relation?

This idea fuels my research: designing materials from electronic behaviors we want—whether it’s a specific band gap, a flat band, or a Dirac cone. I build computational frameworks to connect quantum-level structure with real-world functionality.

📘 Previous Project: Phase Transitions in Molecule-Atom Systems

 Investigating Phase Transitions in Molecule-Atom Systems Using Rényi Entropy and Time-Dependent Perturbation Theory
Mentor : Dr. Mainak Sadhukhan
Institute: Department of Chemistry, IIT Kanpur

This project explores how quantum phase transitions emerge when an atom interacts with a molecular double-well system.
We modeled the system using time-dependent perturbation theory and characterized transitions using Rényi entropy as a complexity measure.
Our aim was to understand how localization and delocalization of electronic states evolve dynamically as the system's potential landscape changes.

📎 View Poster PDF
📊 Concepts used: quantum wells, perturbation theory, entropy-based quantification, probability dynamics, Slater-type wavefunctions