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

在美国国家科学基金会高级网络基础设施办公室和化学部的支持下，李教授及其团队将致力于扩展开源软件平台Chronus Quantum（ChronusQ）的功能，以包括支持量子化学计算的时间分辨光谱。新的能力将包括新的计算方法，以提供前所未有的能力来模拟表现出量子行为的电子和原子核的化学过程。通过ChronusQ的应用收集到的物理见解是新技术进步的基础，这些新技术对可持续能源、催化、量子计算和其他可以立即影响社会的应用至关重要。该项目为无机化学、理论化学、物理化学和材料化学领域的高级跨学科教育和培训提供了一种机制。合作学术研究是一个试验场，用于确定和部署科学界作为一个整体，既可以提高对研究生和博士后学者积极参与专业技能发展重要性的认识，又可以开发工具，促进学术环境中的专业发展。ChronusQ无缝集成了时间相关量子力学理论，光谱分析工具，以及高度并行化、可扩展、可重用、社区驱动和开源的模块化高性能数值库。该团队在ChronusQ中开发了在时间依赖密度泛函理论和运动方程耦合簇框架内耦合核和电子动力学的完整时间依赖量子描述。该项目使计算研究的超快时间分辨光谱和模拟化学过程中的强非绝热制度。软件模块由代数和积分加速引擎支持，可以完全模拟量子力学分子动力学。该合作项目推进了跨时间尺度的量子动力学的理论描述，弥合了阿秒和亚纳秒制度，使光谱技术的发展，以探测分子和材料的性质与状态特异性，这是超越玻恩，奥本海默近似。这个奖项反映了NSF的法定使命，并已被认为是值得通过评估使用基金会的智力价值和更广泛的支持。影响审查标准。

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.