New Computational Approaches to the Quantum Dynamics of Chemical Reactions

这项赠款是由理论和 化学系的计算化学课程， 高级技术部门的新技术计划 科学计算 这项工作的目的是发展 新的方法来计算碰撞的结果之间 分子，适用于现代超级计算机架构。 这项工作涉及跨学科的合作， 计算化学家怀亚特教授和大卫斯科特博士， 英特尔公司的计算机科学家。 耦合积分方程的离散化 分子碰撞导致了一个非常大的线性系统 代数方程 多级自适应技术（MLAT）， 现在广泛用于计算流体力学，将是 结合递归和迭代技术。 一是 在低水平（粗）网格上获得多通道解。 然后，基础（或网格）适应于该解决方案， 将粗解投影或插值到新的 （适应）基础。 细网格上的散射振幅 然后通过使用递归方法 或迭代技术。 应用于超大型系统 是可能的，因为不需要存储或反转 大矩阵 这些方法的潜力， 处理与探索，和应用的方法， 将发生几种有趣的化学反应。

This grant is being made jointly by the Theoretical and Computational Chemistry Program in the Chemistry Division and the New Technologies Program in the Division for Advanced Scientific Computing. The purpose of the work is to develop new methods for computing the outcomes of collisions between molecules, suitable for modern supercomputer architectures. The work involves interdisciplinary collaboration between Professor Wyatt, a computational chemist, and Dr. David Scott, a computer scientist at Intel Corporation. Discretization of the coupled integral equations for molecular collisions leads to a very large system of linear algebraic equations. The multilevel adaptive technique (MLAT), now widely used in computational fluid mechanics, will be combined with recursive and iterative techniques. First, a multichannel solution is obtained on a low level (coarse) grid. The basis (or grid) is then adapted to this solution and the coarse solution is projected or interpolated onto the new (adapted) basis. The scattering amplitudes on the fine grid are then developed through use of either the recursion method or the iterative technique. Applications to very large systems are possible because it is not necessary to store or invert a large matrix. The potential of these methods for parallel processing with be explored, and applications of the methods to several interesting chemical reactions will be undertaken.