Application of Large-Scale Computing to Questions of Fundamental and Technological Interest in Material Science

大规模计算在材料科学基础和技术问题中的应用

• 批准号: 9211102
• 负责人: Roald Hoffmann
• 金额: --
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-07-01 至 1994-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9211102&HistoricalAwards=false
• 关键词: Application; Large; Scale; Computing; Questions

This project involves three steps into materials science. The first step naturally follows from previous ab-initio work on gas phase Van der Waals complexes. Several large transition metal complexes will be examined with the extended Huckel method. This will answer fundamental questions on the size-specificity of reactions with clusters; it will also aid in our ability to model surfaces by clusters. Secondly, the binding of thin metal films to ceramics will be examined. This is of technological importance and fundamental interest for the understanding of adhesion between surfaces. This study will utilize the tight binding method with the extended Huckel Theory. The third activity will be directed at the study of fullerenes. Since the current software implementation and computer resources are insufficient to carry out these three projects on parallel machines new techniques necessary to implement them will be used in collaboration with the Theory Center.

这个项目涉及材料科学的三个步骤。第一步自然是从从头算开始对气相范德华络合物的研究。几个大的过渡金属络合物将用扩展的Huckel方法进行研究。这将回答有关与团簇反应的大小特异性的基本问题；它还将有助于我们通过团簇对表面进行建模的能力。其次，将研究金属薄膜与陶瓷的结合情况。这对于理解表面之间的附着力具有重要的技术意义和根本意义。本研究将采用扩展休克尔理论的紧束缚方法。第三项活动将针对富勒烯的研究。由于目前的软件实施和计算机资源不足以在并行机器上执行这三个项目，将与理论中心协作使用实施这些项目所需的新技术。