I am a Ph.D. researcher in theoretical and computational chemistry at the University of Chicago. My research focuses on developing accurate and scalable electronic-structure methods for strongly correlated molecular and periodic systems. I work at the intersection of multireference wave-function theory, quantum embedding, pair-density functional theory, relativistic electronic structure, and scientific machine learning to address challenging problems in molecules, materials, and spectroscopy.
I have contributed to the development, implementation, and bug fixing of electronic-structure methods in PySCF, PySCF-Forge, and OpenMolcas. My contributions focus on multireference methods, periodic electronic structure, relativistic effects, and related quantum-chemistry workflows.
- Spin–Orbit Coupling (SISO) and Magnetic-Property Calculations
- Localized Active-Space Methods for Periodic Systems
- Density Matrix Embedding Theory for Molecular and Periodic Systems
- Core-Level Spectroscopy Using CVS-EOM-CCSD
- Machine Learning for Core-Ionization Energy Prediction
- OT_SKALA: Skala based Functional for MC-PDFT Methods
- Scalar-Relativistic Hamiltonians through DKH1–DKH4
- GuessOrb Implementation: Initial guess for MCSCF