Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima

1996年阿丽亚娜5型火箭的灾难性失败和1991年海湾战争期间爱国者导弹系统无法击中目标都归因于数值计算错误。不那么引人注目，但在类似的静脉，这个项目的目的是研究当代计算分子科学应用的数值稳定性。重点将是线性缩放电子结构代码，这是纳米和生物材料的研究至关重要的方法，因此对我们的经济未来和医疗福利非常重要。该项目将在澳大利亚建立区间算术领域的专门知识，这是一个目前代表性很低的领域。

Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linear scaling electronic structure codes, methods that are critical to the study of nano- and bio-materials, and are therefore of great importance to our economic future and medical well being. The project will build expertise within Australia in the area of interval arithmetic, an area that is currently poorly represented.