S.K.

Research Focus

During my PhD, I have worked with thermal quantum field theory and its application to crystalline materials in order to predict experimentally observable quantities from first principles.

Computational Materials Science

My work focuses on the analysis of interacting electron-phonon systems, which typically requires combining and processing results from several external codes and extracting material parameters.

To support this workflow, I developed GRIT (Green-Functions for Interacting Thermodynamics), an interface and post-processing framework connecting:

Quantum ESPRESSO
Wannier90
WannierTools
EPW

GRIT is designed to streamline the construction and analysis of interacting models from first-principles electronic structure data.

Long-Term Direction

One project I find scientifically compelling is the development of a unified computational pipeline for predicting transport properties in materials.

The goal would be a workflow that, given a material, can compute quantities such as resistivity as a function of temperature and pressure, and assess whether superconducting solutions exist within an Eliashberg-type framework.

This would involve comparing the grand canonical potentials of competing phases to determine whether a superconducting state is energetically favorable.

Outlook

In my book project, I developed many of the theoretical and computational tools needed to describe superconductors from first principles.

Fully integrating these ideas into a robust end-to-end pipeline remains a substantial undertaking. At the moment, I am not actively pursuing this direction, as I am prioritizing stability and longer-term considerations outside academia.