UK Atomic, Molecular and Optical physics R-matrix consortium (UK AMOR)

R矩阵方法是英国的一个成功案例。该方法最初是为了严格处理电子与离子和原子的碰撞而开发的。然后，它被扩展到处理电子分子碰撞和强激光领域中的物质。进一步扩大治疗超冷化学是这项提议的一部分。基于R-矩阵方法的软件开发得到了CCPQ(及其前身)、EPSRC和ECSE的广泛支持。由此产生的代码集处于国际原子、分子和光学(AMO)物理学的前沿，并被世界各地的研究人员使用。R-矩阵研究乘着计算机发展的连续浪潮，因此在许多领域对科学和技术做出了越来越大的贡献。英国AMOR是一个新的高端计算联盟，将在AMO物理学的一般领域工作。使用Archer研究的问题将包括：a)原子和分子与光的相互作用，包括强光源。具有时间依赖性的R-矩阵(RMT)是这一领域的领先代码，允许在原子和强场物理的交叉点进行计算。分子和原子在任意偏振激光脉冲中的持续延伸将进一步在世界舞台上建立密码。这将为在这些物理过程中进行的激动人心的实验工作提供关键支持。b)使用国际上广泛使用的UK代码进行电子与原子、离子和分子的碰撞。计算将集中在从聚变等离子体到生物系统中的辐射损伤的各种应用上。对于聚变，我们将专注于对原子和离子以及对聚变实验重要的关键分子的高精度计算。我们还将进行高精度的电子-分子碰撞计算，以研究：1)分子团簇和生物分子等大系统，这些系统的结果对研究径迹辐射和DNA损伤非常重要。2)扩展能量范围的应用相关性过程；3)改进模型将提供更准确的散射数据的应用过程；4)具有完全不确定量化的基准问题。这些研究只能使用新的UKRMol(+)代码和ARCHER.c)超冷化学：这是一个新的研究领域。将开发代码来处理深势井上反应系统的超低碰撞。这类系统的特点是复杂的共振结构，其研究为化学控制和对这一基本过程的洞察提供了独特的机会。该方法还将适用于各种相关的低能量过程，如辐射缔合。计算将在计划中的最先进实验可访问的系统上进行。

The R-matrix methodology is a UK success story. The method was originally developed to provide rigorous treatment of electron collisions with ions and atoms. It was then expanded to treat electron molecule collisions and matter in intense laser fields. Further extension to treat ultracold chemistry forms part of this proposal. The development of the software based on R-matrix methodology has received extensive support from CCPQ (and its predecessors), EPSRC and eCSE. The resulting code set is at the forefront of international atomic, molecular and optical (AMO) physics and is used by researchers world-wide. R-matrix studies have ridden successive waves of computer development and as a result are making an increasing contribution to science and technology in many areas.UK AMOR is a new High End Computing consortium which will work in the general area of AMO physics. Problems studied using ARCHER will include:a) The interaction of atoms and molecules with light including intense light sources. R-matrix with time-dependence (RMT) is the leading code in this area, allowing calculations at the intersection of atomic and strong-field physics. Ongoing extensions to molecules, and atoms in arbitrarily polarised laser pulses will further establish the code on the world stage. This will provide key support for exciting experimental work being performed on these physical processes.b) Electron collisions with atoms, ions and molecules using UK codes which are widely used internationally. Calculations will focus on applications ranging from fusion plasmas to radiation damage in biological systems. For fusion we will focus on high accuracy calculations on atoms and ions, and key molecules important for fusion experiments. We will also perform high accuracy electron-molecule collisions calculations to study: 1) large systems such as molecular clusters and biomolecules where results are important for studies radiation of tracks and DNA damage. 2) processes of applied relevance for extended energy ranges, 3) processes of applied where improved models will provide more accurate scattering data 4) benchmark problems with full uncertainty quantification. These studies are only possible using the new UKRMol(+) code and ARCHER.c) Ultracold chemistry: this a new area of study. Codes will be developed to treat ultraslow collisions for reactive systems over deep potential wells. Such systems are characterised by complex resonance structures whose study offers unique opportunities for chemical control and insights into this fundamental process. The methodology will also be applicable to a variety of related low-energy processes such as radiative association. Calculations will be performed on systems accessible to planned state-of-the-art experiment.