UK R-matrix Atomic and Molecular Physics HPC Code Development Project (UK-RAMP)

新的科学领域正在出现，其中原子和分子中的多电子动力学是至关重要的。一个重要的例子是阿特秒科学领域，激光和物质的电子在阿秒时间尺度上相互作用，例如，使VUV光的脉冲成为可能。1阿托秒只有百万分之一秒，但由强激光驱动的电子会与其他电子猛烈碰撞，移动的距离比原子在几百阿托秒的时间尺度上要大得多。另一个重要的例子是最近人们认识到，电离辐射通过多电子相互作用导致DNA分子链断裂，从而损害活的动植物。这种新兴的科学领域涉及英国和世界各地的大型实验团队，他们在《自然》和《科学》等顶级期刊上发表他们的研究成果。尽管如此，世界上还没有任何地方存在一套计算机代码，能够进行足够复杂的计算，与实验室实验工作一起有用，推动科学向前发展。这样的计算需要目前(和未来的)高性能计算的全部能力--通过目前可以花费1亿美元或更高的机器来获得。拟议的研究的目的是开发一套高质量的计算机代码，将被广泛使用；将在许多年内最有效地利用这种高性能计算机；并将直接与科学领域(上面给出的两个这样的领域的简要描述)有关，在那里，详细描述电子和分子中的多电子动力学对于推动科学向前发展是必不可少的。

New areas of Science are emerging for which multi-electron dynamics in atoms and molecules are crucial. One important example is the field of Atto-second Science where laser light and the electrons of matter interact on the atto-second time-scale making possible, for example, the shortest-ever pulses of VUV light. One atto-second is only one millionth-millionth-millionth of a second but electrons driven by strong laser light collide violently with others and move distances large compared to the size of an atom on the atto-second time-scale of several hundred atto-seconds. Another important example is the recent appreciation that ionizing radiation damages living animals and plants by bringing about strand breaks in the DNA molecule through a multi-electron interaction.Such newly emerging areas of Science involve large experimental teams in the UK and around the world who publish their research findings in top journals such as Nature and Science. Despite this, there does not yet exist anywhere in the world a set of computer codes capable of calculations of sufficient sophistication to be useful in conjunction with the laboratory experiment effort, in driving the Science forward. Such calculations demand the full power of present (and prospective) High Performance Computing - available through machines which presently can cost 100M and upwards.The purpose of the proposed research is to develop a suite of high-quality computer codes that will be widely used; will harness such high performance computing machines most effectively over many years; and will relate directly to areas of Science (brief descriptions of two such areas given above) where a detailed account of multi-electron dynamics in electrons and molecules is essential to driving the Science forward.