I am a postdoctoral researcher at University of Regensburg, where I work on accelerating large-scale GW calculations within the CP2K software package. My research lies at the intersection of electronic structure theory, many-body methods, and high-performance scientific computing, with a particular focus on developing computationally efficient approaches for realistic molecular and condensed-phase systems.
Previously, I completed my Ph.D. at Tata Institute of Fundamental Research under Vamsee K. Voora, where I developed efficient polarization and many-body models in TURBOMOLE for computing ionization potentials and electron affinities of molecules, clusters, and periodic systems. These methods were applied to diverse problems including solvated electrons, F-center defects in solids, electronic coupling in donor–acceptor systems, and nanopore-bound states in covalent organic frameworks (COFs).
I am also an active developer of both CP2K and TURBOMOLE, with experience in large-scale code development, parallel scientific computing, and performance optimization using Fortran and Python. I enjoy building efficient computational tools that enable quantum chemical simulations of increasingly complex and large-scale materials systems.
(For more details about my work and achievements, check out my Full CV.)
Postdoctoral Researcher - University of Regensburg, Regensburg, Germany (Jan 2026 - Present)
Research Associate - Tata Institute of Fundamental Research, Mumbai, India (Nov 2025 - Jan 2026)
Visiting Researcher - University of Regensburg, Regensburg, Germany (Apr 2025 - May 2025)
Integrated PhD - Tata Institute of Fundamental Research, Mumbai, India ( Aug 2019 - Nov2025)
B. Sc. (Hons.) Chemistry - Ramjas College, University of Delhi, New Delhi, India (2016-2019)
School Education - Holy Child Public School, Rewari, Haryana, India (2016)
Developing low-cost algorithm based on many body perturbation theory methods for computing one particle properties and interaction energies.
Computing opto-electronic properties of molecules and solids with defects using TDDFT and GW-BSE.
Characterizing non-valence anion states in molecule and condensed phase systems like solvated electrons, ionic liquids, etc.
Developing model Hamiltonians for intermolecular interactions and electron transfer.
Mechanistic understanding of reactions using ab-initio density functional methods and techniques like nudge elastic band simulating experimental spectra such as NMR, IR, UV-Vis, and X-ray.
Selected for Global Young Scientist Summit 2026 held at Singapore
Sarojini Damodaran International Student Travel Fellowship
Best poster award in Theoretical Chemistry Symposium (TCS 2023), Chennai, India
Secured All India Rank 8 in IIT-JAM 2019
Secured All India Rank 7 in BHU-PET 2019
Batch topper of B.Sc. (Hons.) Chemistry program, Ramjas College, 2016-2019
Secured All India Rank 9174 in IIT JEE-ADVANCED 2016
Love to code and learning new parallelization techniques
Anime enthusiast, Naruto and Dragon Ball are my all-time favorites.
Love playing chess
Enjoy binge-watching web series