Elements: Libra: The Modular Software for Nonadiabatic and Quantum Dynamics

本项目致力于开发可重复使用的非绝热和量子动力学（NA/QD）算法和方法（元素）的模块化开源软件库（Libra）。在太阳能、功能和纳米级材料科学方面的科学努力的持续进步需要先进的方法和软件组件，这些方法和软件组件可以用来模拟激发态的复杂动力学，包括电荷和能量转移。为研究人员提供先进的专家开发方法，通过模块化软件组件对这些过程进行建模，可以在理论和计算化学，计算支持和数据驱动的材料科学方面取得新的突破，并可以促进太阳能材料领域及其他领域的进一步令人兴奋的创新。Libra软件将实现原子系统中激发态动力学的准确、可靠和高效建模，并应适用于新的、改进的建模方法的快速和系统开发。该项目将有助于更广泛的专业科学培训，并将支持教育和多样性。在这个项目的过程中，PI将用现代非绝热和量子动力学方法增强和扩展Libra代码，从而能够准确可靠地模拟太阳能材料中的电子和能量传递动力学。Libra代码与DFTB+包的接口将能够在具有1000多个原子的分子和周期系统中建模激发态动力学，从而提供可用于计算研究的新材料类别。由此产生的软件将能够模拟计算上禁止研究的新型过程，例如光诱导重组或纳米级系统中的激子捕获。该软件将能够解释非绝热动力学中的多体效应，提高太阳能材料研究中计算预测的可靠性。该项目产生的软件和工具将有助于基础研究和新型光伏材料的合理发现。NA/QD用户的大型研究社区将受益于这个项目中创建的新的、增强的软件和在线教育材料。开发内部解决方案的多个研究小组没有得到太多关注，它们将直接受益于Libra库，Libra库将以模块化、易于使用的方式传播专家组的解决方案，并促进其他人的采用和重用。该项目将促进协作，并帮助将当前的研究成果和最佳软件开发实践整合到计算和材料研究社区中。各个层次的学者将在激发态动力学研讨会上接受教育。该奖项由美国国家科学基金会高级网络基础设施办公室颁发，并由美国国家科学基金会数学和物理科学理事会化学部门联合支持。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。

This project endeavors to develop a modular open-source software library (Libra) of reusable nonadiabatic and quantum dynamics (NA/QD) algorithms and methods (elements). Sustained progress in scientific endeavors in solar energy, functional, and nanoscale material sciences requires advanced methods and software components that can be used to model the complex dynamics of excited states, including charge and energy transfer. Providing researchers with advanced expert-developed methods for modeling these processes via modular software components can enable new breakthroughs in theoretical and computational chemistry, computationally-enabled and data-driven material sciences, and can foster further exciting innovations in the solar energy materials domain and beyond. The Libra software will enable accurate, reliable, and efficient modeling of excited states dynamics in atomistic systems and should be suitable for the rapid and systematic development of new, improved modeling approaches. The project will contribute to a broader specialized scientific training and will support education and diversity.Over the course of this project the PI will enhance and extend the Libra code with modern nonadiabatic and quantum dynamics methodologies, thereby enabling accurate and reliable modeling of electron and energy transfer dynamics in solar energy materials. The interface of the Libra code with the DFTB+ package will enable modeling excited states dynamics in molecular and periodic systems with 1000+ atoms, thus providing access to new classes of materials that can be studied computationally. The resulting software will enable modeling new types of processes which were computationally-prohibitive to study, such as photoinduced reorganization or exciton trapping in nanoscale systems. The software will enable accounting for the many-body effects in nonadiabatic dynamics, improving the reliability of computational predictions in solar energy materials studies. The software and tools resulting from this project will contribute to fundamental research and rational discovery of novel photovoltaic materials. The large research community of NA/QD users will benefit from the new, enhanced software and online educational materials created in this project. Multiple research groups that develop in-house solutions that did not gain much attention will directly benefit from the Libra library, which will disseminate the expert groups' solutions in a modular, easy-to-use way, and will facilitate their adoption and re-use by others. The project will foster collaborations and help integrate the present-day research efforts and the best software development practices into the computational and materials research communities. Scholars of various levels will be educated during workshops on excited state dynamics.This award by the NSF Office of Advanced Cyberinfrastructure is jointly supported by the Division of Chemistry within the NSF Directorate of Mathematical and Physical Sciences.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.