SI2-SSE: Adaptive Software for Quantum Chemistry

SI2-SSE：量子化学自适应软件

• 批准号: 1102418
• 负责人: So Hirata
• 金额: $ 39.11万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-10-01 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1102418&HistoricalAwards=false
• 关键词: SI2; SSE; Adaptive; Software; Quantum

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.

该项目的目的是建立一个新的科学软件范式，选举量子化学作为领域科学。 The new software does not have a static, compiled code, but instead consists of an expert system and code generator.在每个执行中，它都会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。该策略不仅允许算法优化中前所未有的灵活性，而且还可以意识到否则不可能的想法。由于该方法对硬件或应用程序没有任何假设，因此它更可扩展，可维护和便携。它特别适合化学，在各种分子和反应是无限的。该项目的长期影响是科学和工程计算软件的开发和定义方式的变化。它承诺新颖的软件技术，可以通过没有固定的源代码来提高开发效率，高产品质量以及提高优化代码和增强方法论能力的能力。该项目还为化学研究生提供了独特的跨学科教育，该教育专业的专注于计算，该领域一直是21世纪经济的驱动力。这是对软件基础设施进行持续创新的奖励。 The award is co-funded by the Office of Cyberinfrastructure, the Division of Chemistry and the Office of Multidisciplinary Activities.