Pulkit Joshi

Research

Electronic structure methods for open-shell systems, negative ion resonances, and scalable embedding tailored to realistic materials.

Project visualization 1

Density Functional Embedding

Embedding theory coupled with periodic charge–dipole electrostatics for realistic materials and condensed-phase chemistry.

  • Material science applications with periodic electrostatics
  • Charge-dipole coupling and multiscale workflows
  • Integrates with HPC environments
Project visualization 2

Open-shell & Anionic States

Beyond-RPA corrections and complex nonlocal functionals for metastable and negative ion resonance states.

  • Accuracy gains for noncovalent interactions & open-shell dimers
  • Resonance treatment using analytic continuation
  • Applications to spectroscopy and charge-transfer states
Project visualization 3

Methods, Software & HPC

Algorithm development and reproducible workflows across Turbomole, ORCA, CP2K, Psi4, and CFOUR.

  • FORTRAN/Python implementations and benchmarking
  • Workflow validation for experimental spectra
  • Training and documentation for HPC teams