Project Grant 2103705

This five-year, $312,500 Project Grant from the National Science Foundation's Division of Chemistry and Mathematical and Physical Sciences program will support the expansion of open-source quantum dynamics and spectroscopy software. Specifically, Professor Li and team will enhance the Chronus Quantum platform to enable time-resolved spectroscopy capabilities for quantum chemistry calculations. This will include novel computational methods to simulate chemical processes exhibiting quantum behavior between electrons and nuclei at unprecedented scale. The software integrates time-dependent quantum theories, spectral analysis tools, and highly parallelized numerical libraries. The team will develop the complete time-dependent quantum description of coupled nuclear and electronic dynamics within time-dependent density functional theory and equation-of-motion coupled cluster frameworks. The grant enables computational studies of ultrafast time-resolved spectroscopies and simulations of chemical processes in the strongly nonadiabatic regime. Modules will be accelerated through algebraic and integral methods to feasibly model fully quantum molecular dynamics bridging attosecond and subnanosecond timescales. This advances the theoretical description of quantum dynamics across scales.