Quantum Chemist & AI Researcher
Founder & Chief Scientific Officer, Point Reyes Sound, Inc.
University of Chicago (Ph.D. ’17) · UC Berkeley & Lawrence Berkeley National Lab (’23) · PsiQuantum (2025) · IIT Bombay (’12)

• Personal & Research Portal: https://www.rchakraborty.dev
• Company & Pod Portal: https://www.pointreyessound.com
• Scholarly Citations: Google Scholar
• Persistent Identifier: ORCID: 0000-0002-4638-6346
• Professional Network: LinkedIn

Quantum Boltzmann Equation Self-Consistent-Field Method for Entropic Regularization of Mean-Field Singularities near Conical Intersections
Romit Chakraborty (Point Reyes Sound, Inc.)
arXiv: arXiv:2608.14979 [quant-ph, physics.chem-ph]
Introduces non-equilibrium BGK phase-space relaxation for monotonic entropic regularization of mean-field singularities without artificial symmetry breaking.

Propagating the one-electron reduced density matrix (1-RDM) directly in phase space via non-equilibrium BGK collision operators, eliminating self-consistent field divergences near conical intersections and non-adiabatic seams.

Building agentic foundation model workflows for automated Hilbert space partitioning, LoRA adaptations on the QM9 benchmark dataset, and prompt-engineered vision models for 3D molecular orbital symmetry categorization (Supported by Microsoft Azure Accelerate Foundation Models Research Grant).

First-principles simulations for clean energy materials, ambient-temperature hydrogen ($H_2$) storage at open vanadium(II) coordination sites, and selective reversible oxygen chemisorption in copper(I) MOFs using Absolutely Localized Molecular Orbital Energy Decomposition Analysis (ALMO-EDA).

Mathematical formulation of pure $N$-representability polytope pinning constraints on 1-RDM spectra (Borland-Dennis and Klyachko conditions), proving that saturation of generalized Pauli boundaries enforces structural sparsity in CI wavefunctions and governs open quantum system dynamics.

1. R. Chakraborty, Quantum Boltzmann Equation Self-Consistent-Field Method for Entropic Regularization of Mean-Field Singularities near Conical Intersections, arXiv:2608.14979 (2026). DOI: 10.48550/arXiv.2608.14979
2. R. Chakraborty, H. Z. H. Jiang, T. Runčevski, J. R. Long, M. Head-Gordon, Quantum Chemical Modeling of Hydrogen Binding in Metal-Organic Frameworks with Open Metal Sites: Level of Theory Validation and Insights, Phys. Chem. Chem. Phys., 26, 7356 (2024). DOI: 10.1039/D3CP05540J (PCCP Hot Article)
3. E. Epifanovsky et al. (including R. Chakraborty), Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package, J. Chem. Phys., 155, 084801 (2021). DOI: 10.1063/5.0055522
4. R. Chakraborty, D. A. Mazziotti, Generalized Pauli Conditions on the Spectra of One-Electron Reduced Density Matrices of Atoms and Molecules, Phys. Rev. A, 89, 042505 (2014). DOI: 10.1103/PhysRevA.89.042505

• Email (Point Reyes Sound): romit@pointreyessound.com
• Email (Academic): romit@uchicago.edu
• Location: Working Hybrid for Point Reyes Sound, Inc.