Research

Here are some of my current and past research topics — spanning computational materials science, quantum defect modeling, and theoretical spectroscopy.

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Spin Defects

Exploring transition-metal related color centers (isolated dopants or defect complexes) in wide-bandgap semiconductors for solid-state quantum technologies through first-principle Density Functional Theory (DFT) based calculations

DFT Workflows

Building automated first-principles workflows for defect discovery using Python to screen large number of systems with desired thermodynamic, electronic, and optical properties. Developing automated scripts for batch defect calculations and machine-readable data extraction.

Excited-State Calculations

Computing optical excitation energies via cDFT/ΔSCF, TDDFT, and GW-BSE methods to characterize optically active centers.

Defect Thermodynamics

Evaluating defect formation energies and charge-state stability of various deep-level quantum defects under varying chemical potentials via different levels of theory and providing comparisons.

Visualization Tools

Creating Python-based visualizations for band structures, density of states, defect level diagrams, formation energy diagram, configuration coordinate diagram, single-particle/many-body states, absorption spectra, and photoluminescence spectra.