SI2-SSE: Adaptive Software for Quantum Chemistry

该项目的目标是建立一个新的科学软件范式，选择量子化学作为领域科学。新软件没有静态的编译代码，而是由专家系统和代码生成器组成。在每次执行时，它分析硬件和应用程序参数，确定（并行）算法，并实现它们以供一次性使用。这种策略不仅允许算法优化的前所未有的灵活性，而且还可以实现其他方法无法实现的想法。由于该方法不对硬件或应用程序做任何假设，因此具有更好的可扩展性、可维护性和可移植性。它特别适合于化学，其中各种分子和反应是无限的。该项目的预期长期影响是改变科学和工程计算软件的开发和定义方式。它承诺新的软件技术，同时实现开发效率，高产品质量，并提高优化代码的能力和增强方法的能力，没有固定的源代码。该项目还为化学研究生提供独特的跨学科教育，特别关注计算领域，这是21世纪世纪经济的驱动力。这是持续创新软件基础设施征集中的一个奖项。该奖项由网络基础设施办公室、化学部和多学科活动办公室共同资助。

The goal of this project is to establish a new paradigm of scientific software, electing quantum chemistry as the domain science. The new software does not have a static, compiled code, but instead consists of an expert system and code generator. At every execution, it analyzes the hardware and application parameters, determines(parallel) algorithms, and implements them for one-time use. This strategy not only allows unprecedented flexibility in algorithm optimization but can also realize ideas that are impossible otherwise. Since the approach makes no assumption about hardware or application, it is more extensible, maintainable, and portable. It is particularly well suited for chemistry, where a variety of molecules and reactions is infinite.The expected long-term impact of this project is a change in the way scientific and engineering computing software is developed and defined. It promises novel software technology, which simultaneously achieves development efficiency, high product quality, and increased ability to optimize the code and enhance the methodological capabilities, by having no fixed source code. This project also offers unique, interdisciplinary education for chemistry graduate students, which places exceptionally large focus on computing, the field that has been a driving force of the 21st century economy.This is an award within the solicitation of Software Infrastructure for Sustained Innovation. The award is co-funded by the Office of Cyberinfrastructure, the Division of Chemistry and the Office of Multidisciplinary Activities.