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

使用多种光源探测化学系统的实验技术的进步为理解重要和有趣的化学过程的演变提供了前所未有的能力。从这些实验中提取最大数量的信息，理论和模拟是必不可少的。因此，迫切需要用户友好的计算机程序来模拟这些过程，并为实验学家提供物理见解。为此，该项目正在开发一种创新的软件包（ChronusQ），能够对涉及物质与多个入射光源相互作用的多种实验测量进行建模。通过应用ChronusQ收集的物理见解将有助于可再生能源和信息技术的进步。此外，鉴于该项目的性质，学生和博士后将有独特的机会，通过与工业合作伙伴的工程师直接合作，获得高性能计算软件开发的经验。拟议活动的总体目标是开发一个创新的软件平台，即Chronus Quantum （ChronusQ）。它能够利用量子电子和核动力学建模不同类型的时间分辨多维光谱信号。ChronusQ执行量子动态模拟相同的光和物质的相互作用，发生在时间分辨多维光谱直接在时域。然后可以从这些模拟中提取多维光谱建模所需的时间相关实验观测值。通过为多维光谱编码的化学动力学提供一个时间依赖的、特定状态的解释，提出的发展将有助于设计出具有理想光学特性的新分子和材料，在更广泛的科学界和其他领域具有变革性影响的潜力。ChronusQ软件代表了计算光谱学创新的下一个前沿，这将对多学科科学社区的教育和研究产生深远的影响，包括化学、物理、纳米科学和表面科学，以及其他依赖于这些尖端光谱方法的领域。

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.