SI2-SSI: Sustainable Open-Source Quantum Dynamics and Spectroscopy Software

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Advances in experimental techniques that use multiple light sources to probe chemical systems provide unprecedented ability to understand the evolution of important and interesting chemical processes. Theory and simulation are essential to extract the maximum amount of information from these experiments. Thus, there is a strong need for user-friendly computer programs to model these processes and to provide physical insights to experimentalists. To this end, this project is developing an innovative software package (ChronusQ) capable of modeling many types of experimental measurements that involve matter interacting with multiple incident light sources. The physical insights gleaned through application of ChronusQ will be useful for the advancement of renewable energy and information technologies. In addition, given the nature of the project, students and postdocs will have unique opportunities to gain experience in high performance computing software development through direct collaborations with engineers from industrial partnerships 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.