Scalable Computational Algorthims for Accurate Quantum Scattering Studies of Four and Five-Atom Systems (Postdoc)

用于四原子和五原子系统精确量子散射研究的可扩展计算算法（博士后）

• 批准号: 9504071
• 负责人: Edward Hayes
• 金额: $ 4.62万
• 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: 1995
• 资助国家: 美国
• 起止时间: 1995-06-01 至 1997-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9504071&HistoricalAwards=false
• 关键词: Scalable; Computational; Algorthims; Accurate; Quantum

Hayes 9504071 The object of this proposal is to test innovative variations of the IRAM approach so as to extend the range of systems that can be studied efficiently and accurately using the Miller's cumulative reaction probability method. Preliminary tests of these variations in the Miller approach, which is based on the use of absorbing boundary conditions, have demonstrated that it is possible to obtain accurate eigenvalues for the cumulative reaction probability matrix without assembling the full, dense matrix. As a result, the basic algorithm is both scalable and very efficient in an MPP environment because standard sparse-matrix concepts can be used to assemble the matrix-vector products required to execute the preconditioned IRAM approach.

Hayes 9504071本提案的目的是测试IRAM方法的创新变化，以便扩展可以使用米勒的累积反应概率方法有效和准确地研究的系统的范围。 这些变化的初步测试中的米勒的方法，这是基于使用吸收边界条件，已经证明，它是可能的，以获得准确的特征值的累积反应概率矩阵，而无需组装完整的，密集的矩阵。 因此，基本算法在MPP环境中是可扩展的并且非常有效，因为标准稀疏矩阵概念可以用于组装执行预处理IRAM方法所需的矩阵向量乘积。