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

Hayes 9504071本建议的目的是测试IRAM方法的创新变化，以便扩大可以使用Miller的累积反应概率方法有效和准确地研究的系统的范围。在基于吸收边界条件的Miller方法中对这些变化进行的初步测试表明，无需组装完整、稠密的矩阵，就可以获得累积反应概率矩阵的准确本征值。因此，基本算法在MPP环境中既是可伸缩的，也是非常有效的，因为标准稀疏矩阵概念可以用来汇编执行预条件IRAM方法所需的矩阵向量乘积。

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.