SI2-SSI: Chronus Quantum (ChronusQ) - Sustainable Open-Source Quantum Dynamics and Spectroscopy Software

The overarching goal of the proposed activity is to develop an innovative software platform, namely Chronus Quantum (ChronusQ), which is capable of modeling different types of time resolved multidimensional spectral signals using quantum electronic and nuclear dynamics. ChronusQ performs quantum dynamic simulations of the same light and matter interactions that occur in time resolved multidimensional spectroscopies directly in the time domain. The time correlated experimental observables required to model multidimensional spectra can then be extracted from these simulations. By providing a time dependent, state specific interpretation for the chemical dynamics encoded in multidimensional spectra, the proposed development will aid in the design of new molecules and materials that exhibit the desirable optical characteristics, with the potential for transformative impact in the broader scientific community and beyond. The ChronusQ software represents the next frontier for innovations in computational spectroscopy, which will have a far reaching impact on education and research in multidisciplinary scientific communities including chemistry, physics, nanoscience and surface science, and other fields relying on these cutting edge spectroscopic methods.