Computational materials scientist and quantum chemist with a Ph.D. from the University of Chicago and postdoctoral training at UC Berkeley and Lawrence Berkeley National Laboratory. My research sits at the interface of quantum chemistry, materials discovery, and AI/ML — developing methods that push accuracy and scalability in simulations of quantum and functional materials:content
Current focus
- Quantum applications for chemistry on fault-tolerant quantum computers
- Multimodal and agentic AI for quantum chemistry (LLMs + orbital representations)
- ML-augmented electronic structure methods and gas sorption in MOFs
- Lattice Boltzmann Solvers beyond traditional use cases
Background
- Senior Quantum Solutions Computational Chemist at PsiQuantum (2024–25)
- Staff Scientist in Quantum AI at University of Chicago (2023–24)
- Developer on the Q-Chem package (2018–20)
- 17+ peer-reviewed publications (ACS, PCCP, JCP, JACS)
- Invited talks at ACS, Oxford, Harvard, University of Washington
- Quantum chemistry: DFT, correlated wavefunction theory, generalized Pauli constraints
- Quantum computing: qubitisation, gradient estimation, noise/entanglement detection
- Programming: Python, Julia, C++, Mathematica; MPI, Slurm
- Machine learning: PyTorch, TensorFlow, JAX
- Quantum Chemical Modeling of Hydrogen Binding in Metal-Organic Frameworks (PCCP Hot Article, 2024)
- Selective Adsorption of Oxygen from Humid Air in a MOF with Cu(I) Sites (JACS, 2024)
- Software for the Frontiers of Quantum Chemistry: Developments in Q-Chem 5 (J. Chem. Phys., 2021)
- See full list on Google Scholar.
- Microsoft Research: Accelerate Foundation Models Research (2023-24)
- Berkeley Lab: Inclusion in Science and Society Award (2023)
- DFG: Lindau Graduate Fellowship (2009)
- 🌍 Website: rchakraborty.dev
- 🔗 LinkedIn: linkedin.com/in/romit-chakraborty
- 📚 Google Scholar: Romit Chakraborty