Portfolio / Kuntal Talit
I’m a physicist and computational materials scientist building at the intersection of first-principles simulation, scientific software, and AI. Here is a selection of the problems I’ve worked on and the things I’ve built.
01 / Portfolio
From production-facing research tools to published materials science and hands-on explanations.
AI for science · Scientific software
Making first-principles calculations easier to run, monitor, and reproduce.
An agentic platform that connects structure acquisition, simulation input generation, remote HPC setup, job submission, error diagnosis, and results analysis. It brings the setup–submit–diagnose loop into one workflow so researchers can focus on the materials question.
Computational materials · Published research
Connecting atomic-scale changes to measurable electronic behavior.
A first-principles study of how Ti and Ca doping changes local structure, defect energetics, charge localization, electronic structure, and dielectric response in hexagonal TbInO₃. Experimental microscopy corroborated the predicted structural changes.
Physics · Methods development
Using vibrational spectroscopy to understand local strain.
My doctoral research combined structural optimization, lattice dynamics, and Raman and infrared analysis of hybrid perovskites. I developed computational workflows to study how stress changes vibrational spectra and what those changes reveal about local structure.
Interactive demo · Science communication
An interactive way to explore a cubic crystal unit cell.
A browser-based explanation of the ABO₃ structural motif. It makes a core idea from my materials research tangible to visitors who may not use crystal-structure software every day.
02 / Next step
I bring a researcher's care for the science and a builder's interest in making complex workflows useful. I’d be glad to talk about research, scientific computing, or AI for science roles.