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

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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.