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托秒科学领域，激光和物质的电子在阿托秒的时间尺度上相互作用，例如，使最短脉冲的紫外光成为可能。1阿托秒只有1 / 100 / 100 / 100 / 100秒，但在强激光的驱动下，电子与其他电子猛烈碰撞，移动距离比几百阿托秒的时间尺度上的原子要大得多。另一个重要的例子是最近认识到电离辐射通过多电子相互作用在DNA分子中造成链断裂，从而损害活的动物和植物。这些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，与实验室的实验工作结合起来，推动科学的发展。这样的计算需要当前（和未来）高性能计算的全部能力——目前可以通过价值1亿美元以上的机器获得。拟议研究的目的是开发一套将被广泛使用的高质量计算机代码；将在许多年内最有效地利用这种高性能计算机器；并且将直接涉及科学领域（上面给出了两个这样的领域的简要描述），在这些领域中，电子和分子中的多电子动力学的详细描述对于推动科学发展至关重要。

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.