CyberTraining: Pilot: Modeling Excited State Dynamics in Solar Energy Materials

将太阳能转化为电能和燃料有可能彻底改变环境友好型和可持续的能源生产。太阳能电池板的广泛采用部分受到太阳能收集材料效率相对较低和成本相对较高的限制。通过对这些系统中激发态动力学的计算建模，可以加速设计和发现新的高效廉价的太阳能转换材料。激发态动力学的研究可以揭示这些系统中不必要的能量损失和电荷转移，并提出控制它们的方法。这些建模策略需要科学家掌握先进的理论、专门的软件和网络基础设施来建模激发态。尽管如此，这方面的培训仍然相对匮乏；社区通常不知道可用的网络基础设施，缺乏最佳实践指南，并且在使用这些先进工具时可能会遇到进入障碍。该试点项目填补了上述空白，为年轻科学家提供了有针对性的培训，使他们能够熟练使用先进的网络基础设施来模拟太阳能材料的激发态动力学，培养了能够从事明确促进能源安全工作的新劳动力。通过这种方式，项目直接服务于国家利益，正如NSF的使命所述：促进科学进步；促进国家健康、繁荣和福利；或者是为了保卫国防。该项目利用并结合现有的网络基础设施，为高级培训提供一个多功能平台：用于建模激发态动态的通用Libra代码库；以及数据密集分析虚拟基础设施（VIDIA）平台，用于基于web的数据分析和可视化。由此产生的网络基础设施将这两个组件紧密集成到一个网关中，以托管太阳能材料激发态动力学建模的培训。通过这个门户，来自美国各地的50名研究生在两个为期两周的暑期课程中接受了强化培训。基于Libra/VIDIA的能力和资源，暑期学校涵盖了非绝热和量子动力学理论的基础；科学代码开发的最佳实践；和实践的动手环节，重点是各种现有的激发态动力学工具。在非绝热动力学和太阳能材料建模领域的专家提供了特殊主题的指导。Libra/VIDIA软件生态系统还可以作为一个科学门户，实现在线教育，互动课堂教学，以及社区更广泛地参与涵盖量子动力学和材料科学理论的各种教育和研究项目。本项目提供的软件平台和培训课程都有助于采用科学界开发的先进方法和工具来建模非绝热和激发态动力学。数学和物理科学局的化学和材料研究部以及计算机和信息科学与工程局的网络基础设施办公室为该奖项提供了资金。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Conversion of solar energy into electricity and fuels has the potential to revolutionize environmentally-friendly and sustainable energy production. The widespread adoption of solar panels is partially limited by the relatively low efficiencies and relatively high costs of the underlying solar-harvesting materials. The design and discovery of new efficient and inexpensive solar energy conversion materials can be accelerated by computational modeling of excited states dynamics in these systems. Studies of excited states dynamics can reveal unwanted energy loss and charge transfer in these systems, and suggest ways to control them. These modeling strategies require scientists to master advanced theories, specialized software and cyberinfrastructure for modeling excited states. Nonetheless, training in this area remains relatively scarce; the community is often unaware of the available cyberinfrastructure, lacks the best practice guidelines, and may experience entry barriers to employing these advanced tools. This pilot project fills the above gaps by providing targeted training to young scientists in the proficient use of advanced cyberinfrastructure for modeling excited states dynamics in solar energy materials, raising new workforce capable to pursue work that expressly promotes energy security. In this way, the project directly serves the national interests, as stated by NSF's mission: to promote the progress of science; to advance the national health, prosperity and welfare; or to secure the national defense.The project leverages and combines existing cyberinfrastructure to produce a versatile platform for advanced training: the general-purpose Libra code library, for modeling excited states dynamics; and the Virtual Infrastructure for Data Intensive Analysis (VIDIA) platform, for web-based data analysis and visualization. The resulting cyberinfrastructure tightly integrates these two components into a gateway to host training in modeling excited states dynamics of solar energy materials. Using this gateway, intensive training for 50 graduate students from across the United States is provided in two two-week summer school sessions. Building on the capabilities and resources of Libra/VIDIA, the summer school covers the fundamentals of nonadiabatic and quantum dynamics theories; best practices for scientific code development; and practical hands-on sessions that focus on a variety of existing tools for excited states dynamics. Experts in the fields of nonadiabatic dynamics and solar energy materials modeling provide instruction on special topics. The Libra/VIDIA software ecosystem also serves as a scientific gateway that enables online education, interactive classroom teaching, and the broader participation of the community in a variety of educational and research projects covering the theory of quantum dynamics and material science. Both the software platform and the training sessions provided by this project facilitate the adoption of advanced methods and tools for modeling nonadiabatic and excited states dynamics developed by the scientific community. The Divisions of Chemistry and Materials Research in the Mathematical and Physical Sciences Directorate and the Office of Cyberinfrastructure in the Computer and Information Science and Engineering Directorate contribute funds to this award.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.