I am a computational materials researcher working at the intersection of first-principles simulations, atomistic modeling, and data-driven materials discovery.

My research focuses on understanding and designing functional materials using Density Functional Theory (DFT), ab initio molecular dynamics (AIMD), machine-learned force fields (MLFFs), phonon calculations, and high-throughput computational approaches.

• 🧪 Computational Materials Science
• ⚡ Thermoelectric Materials
• ☀️ Photovoltaic Materials
• 🔋 Electrochemical storage
• 🧬 Ion Diffusion & Finite-Temperature Properties
• ⚛️ Electronic Structure & Chemical Bonding
• 🤖 Machine-Learned Force Fields (MLFF)
• 🌡️ Ab Initio Molecular Dynamics (AIMD)
• 🔗 Electrocatalysis & Surface Chemistry

DFT · VASP · AIMD · MLFF · QHA · Phonons · Electronic Structure · Boltzmann Transport

Python · pymatgen · ASE · VASPKIT · Phonopy · Phono3py · Linux · Git

My research involves computational investigation of functional materials with emphasis on:

Structure → Electronic Properties → Chemical Bonding → Transport → Thermal Effects → Materials Performance

I am particularly interested in combining first-principles calculations with machine-learning-based atomistic simulations to investigate materials behavior at realistic temperatures and large length/time scales.

📚 Google Scholar Profile