Collaborative Proposal: Frameworks: Sustainable Open-Source Quantum Dynamics and Spectroscopy Software

With support from the Office of Advanced Cyberinfrastructure and the Division of Chemistry at NSF, Professor Li and his team will work to expand the capabilities of the open-source software platform, Chronus Quantum (ChronusQ), to include time-resolved spectroscopy for supporting quantum chemistry calculations. The new capabilities will include novel computational methods to provide unprecedented capabilities to simulate chemical processes of electrons and nuclei that exhibit quantum behaviors. The physical insights gleaned through applications of ChronusQ underlie the advancement of new technologies that are crucial to sustainable energy, catalysis, quantum computing, and other applications that can immediately impact society. This project provides a mechanism for advanced interdisciplinary education and training in the areas of inorganic, theoretical, physical, and materials chemistry. The collaborative academic research serves as a test ground for identifying and deploying ways that the scientific community as a whole can both increase awareness of the importance of active engagement in professional skill development for graduate students and post-doctoral scholars, and develop tools to facilitate professional development in an academic setting. ChronusQ seamlessly integrates time-dependent quantum mechanical theories, spectral analysis tools, and modular high-performance numerical libraries that are highly parallelized, extensible, reusable, community-driven, and open-sourced. The Team develops in ChronusQ the complete time-dependent quantum description of coupled nuclear and electronic dynamics within the time-dependent density functional theory and equation-of-motion coupled cluster framework. The project enables computational studies of ultrafast time-resolved spectroscopies and simulations of chemical processes in the strongly nonadiabatic regime. Software modules are bolstered by algebraic and integral acceleration engines that can make it feasible to simulate fully quantum mechanically molecular dynamics. The collaborative project advances the theoretical description of quantum dynamics across time scales, bridging the attosecond and subnanosecond regimes, enabling the development of spectroscopic technologies to probe molecular and materials properties with state specificity that is beyond the Born-Oppenheimer approximation. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.