Vibrational Eigenstate Codes for Massively Parallel Architecture Supercomputers

大规模并行架构超级计算机的振动本征态代码

• 批准号: 9405161
• 负责人: Edward Hayes
• 金额: $ 4.43万
• 依托单位: Ohio State University Research Foundation -DO NOT USE
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-06-01 至 1996-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9405161&HistoricalAwards=false
• 关键词: Vibrational; Eigenstate; Codes; Massively; Parallel

Hayes 9405161 The proposal research will focus on obtaining accurate predictions of the molecular spectra of open-shell van der Waals clusters such as X-OH, X-SH and X-CdCH3, where X may be Ne, Ar. or in some cases one of the other rare gas atoms. The goal of this research is to investigate whether this basic approach, which is very efficient in an MPP environment for two-dimensional applications, can be extended to molecular systems with additional degrees of freedom.

提议的研究将集中于获得开壳范德华团簇（如X- oh， X- sh和X- cdch3）分子光谱的准确预测，其中X可能是Ne， ar，或者在某些情况下是其他稀有气体原子之一。这项研究的目的是研究这种在二维MPP环境中非常有效的基本方法是否可以扩展到具有额外自由度的分子系统。