The majority of the Universe is a weakly ionised plasma and in cooler regions matter is largely molecular. This makes electron -- molecule collisions a key process for both driving chemistry (through dissociative interactions) and emissions (through electron impact excitation). Industrial advances rely heavily on plasma processing and realistic models of technological plasma are dependent on the availability of accurate electron collision cross sections. Cross sections for many key processes, ranging from electron impact rotational excitation (key for studies of giant molecular clouds) to electron collisions with open shell ("radical") species are unavailable from laboratory experiment and must be computed using state-of-the-art theory. In the present Fellowship Dr Bridgette Cooper will construct a unique and comprehensive electron - molecule collision code by combining the power of the Molpro electronic structure code with the world-leading UKRMol (and the newly developed UKRMol+) electron-molecule scattering codes. The resulting code will be able to perform detailed quantum mechanical calculations provide comprehensive data for molecular plasmas including treatment of electron impact vibrational excitation (currently not available), of molecules containing heavy atoms, of larger molecules and of extended energy ranges. A number of technical improvements resulting from the integration of Molpro with UKRMol(+) will also lead to enhanced functionality, accuracy and ease of use. In collaboration with Quantemol Ltd, a new expert system will be developed which will allow the new code to be run by non-specialists maximizing its use in studies of the whole range of technological and naturally occurring plasmas.

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.

For many years, quantum mechanics has been a curiosity at the heart of physics. Its development was essential to many of the key breakthroughs of 20th century science, but it is famous for counter-intuitive features; the superposition illustrated by Schrödinger's cat; and the quantum entanglement responsible for Einstein's "spooky action at a distance". Quantum Technologies are based on the idea that the "weirdness" of quantum mechanics also presents a technological opportunity. Since quantum mechanical systems behave in a fundamentally different way to large-scale systems, if this behaviour could be controlled and exploited it could be utilised for fundamentally new technologies. Ideas for using quantum effects to enhancing computation, cryptography and sensing emerged in the 1980s, but the level of technology required to exploit them was out of reach. Quantum effects were only observed in systems at either very tiny scales (at the level of atoms and molecules) or very cold temperatures (a fraction of a degree above absolute zero). Many of the key quantum mechanical effects predicted many years ago were only confirmed in the laboratory in the 21st century. For example, a decisive demonstration of Einstein's spooky action at a distance was first achieved in 2015. With such rapid experimental progress in the last decade, we have reached a turning point, and quantum effects previously confined to university laboratories are now being demonstrated in commercially fabricated chips and devices. Quantum Technologies could have a profound impact on our economy and society; Quantum computers that can perform computations beyond the capabilities of the most powerful supercomputer; microscopic sensing devices with unprecedented sensitivity; communications whose security is guaranteed by the laws of physics. These technologies could be hugely transformative, with potential impacts in health-care, finance, defence, aerospace, energy and transport. While the past 30 years of quantum technology research have been largely confined to universities, the delivery of practical quantum technologies over the next 5-10 years will be defined by achievements in industrial labs and industry-academic partnerships. For this industry to develop, it will be essential that there is a workforce who can lead it. This workforce requires skills that no previous industry has utilised, combining a deep understanding of the quantum physics underlying the technologies as well as the engineering, computer science and transferrable skills to exploit them. The aim of our Centre for Doctoral Training is to train the leaders of this new industry. They will be taught advanced technical topics in physics, engineering, and computer science, alongside essential broader skills in communication and entrepreneurship. They will undertake world-class original research leading to a PhD. Throughout their studies they will be trained by, and collaborate with a network of partner organisations including world-leading companies and important national government laboratories. The graduates of our Centre for Doctoral Training will be quantum technologists, helping to create and develop this potentially revolutionary 21st-century industry in the UK.

Plasma technology has become a major driver of the modern economy. Industrial applications are numerous and increasing due to the unique properties plasmas can offer. Applications range from semiconductor manufacturing, plasma-assisted combustion to plasma medicine, plasma catalysis to plasma fusion. Plasmas are often used industrially for surface treatment or as a chemical process catalysis. Plasma glow is an inherent energy loss channel which results in the emission of radiation. This glow provides a helpful tool to understand what species dominate in the plasma as well as applications such as sterilisation of germs. Sometimes radiation has a negative impact on plasma processes such as radiation damage to semiconductors during microchip manufacturing. Currently, most plasma models ignore the role of radiation meaning there is a lack of knowledge about an essential process in the plasma. Without assessing the radiative processes the plasma cannot be fully understood. The proposal aims to provide the capability to model radiative processes in (technological) plasmas by combining two databases: the ExoMol database of molecular radiative properties, developed at UCL for the study of the atmospheres of exoplanets and other hot bodies, and QDB (the Quantemol DataBase) of plasma reactions developed by project partner Quantemol Ltd to provide input to models of (technological) plasmas. The combined database will be augmented by software which will allow full radiative-collisional modelling of the given plasma and simulated high resolution emission spectra of the resulting plasma. The project aims to provide a commercial product by the end of the grant period.