Computational methods in atomic collision theory

我们将开发计算方法，在原子尺度上解决粒子之间的相互作用。工业伙伴特别感兴趣的计算问题是大规模病态线性系统的处理，以及将高斯分子结构包扩展到碰撞物理。近十年来，我们在原子碰撞理论领域一直处于世界领先地位，现在，利用最新的软件和硬件，我们将有能力将数值技术扩展到科学和工业感兴趣的各种碰撞系统，在这些系统中，可视化和纯粹的计算机能力将在两者中发挥主要作用 代码开发和生产运行。

We will develop computational methods for solving interactions between particles on the atomic scale. Computational problems, of particular interest to the industry partner, are the treatment of large-scale ill-conditioned linear systems, and the extension of the Gaussian molecular structure package to collision physics. We have been world-leaders in the field of atomic collision theory for almost a decade, and now, utilising the latest software and hardware, will have the capacity to extend the numerical techniques to a vast range of collision systems of interest to science and industry, where visualisation and sheer computer power will play a major role in both code development and production runs.