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

网络培训：试点：太阳能材料激发态动力学建模

• 批准号: 1924256
• 负责人: Alexey Akimov
• 金额: $ 29.96万
• 依托单位: SUNY at Buffalo
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-09-01 至 2023-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1924256&HistoricalAwards=false
• 关键词: CyberTraining; Pilot; Modeling; Excited; State

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.

将太阳能转化为电力和燃料有可能彻底改变环境友好和可持续的能源生产。太阳能电池板的广泛采用部分地受到底层太阳能收集材料的相对低的效率和相对高的成本的限制。设计和发现新的高效和廉价的太阳能转换材料，可以加速在这些系统中的激发态动力学的计算建模。对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。这些建模策略要求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缺乏;社区往往不了解现有的网络基础设施，缺乏最佳做法指南，在使用这些先进工具时可能遇到进入障碍。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中的激发态动态，培养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，该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;或确保国防安全。该项目利用并结合现有的网络基础设施，为高级培训提供多功能平台：通用Libra代码库，用于建模激发态动力学;以及用于数据密集型分析的虚拟基础架构（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，以举办太阳能材料激发态动力学建模培训。利用这一门户，来自美国各地的50名研究生的强化培训在两个为期两周的暑期学校课程中提供。基于Libra/VIDA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;以及专注于激发态动力学各种现有工具的实践实践课程。非绝热动力学和太阳能材料建模领域的专家提供专题指导。Libra/VIDIA软件生态系统也是一个科学门户，可以实现在线教育，互动课堂教学，以及社区更广泛地参与各种教育和研究项目，涵盖量子动力学理论和材料科学。该项目提供的软件平台和培训课程有助于采用科学界开发的先进方法和工具来模拟非绝热和激发态动力学。 数学和物理科学理事会的化学和材料研究部门以及计算机和信息科学与工程理事会的网络基础设施办公室为该奖项提供资金。该奖项反映了NSF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。