New methods for ab initio modelling of fast ion conduction

The project will involve development of periodic tight-binding, density functional, and quantum embedding methods in the entos simulation code. Applications, at first using more standard density functional methods, and then later using these new methods that should allow studies of much larger unit cells, will be to ionic conduction in important fast ion conductors (e.g., Ba2ScHO3, Sr2Fe2O5, Ba2In2O5). There is now increasing evidence that concerted, cooperative motion is much more important than has hitherto been realised. Molecular dynamics studies will reveal the mobilities of the different ions; in parallel, detailed exploration of local minima in the energy landscape and the transition states between them will reveal the details of the cooperative movements and the crucial importance of the local environment of the ions. This development part of the work will involve collaboration with Caltech, and the applications with the University of Oslo.

Modelling and simulation are playing an increasingly central role in all branches of science, both in Universities and in
industry, partly as a result of increasing computer power and partly through theoretical developments that provide more reliable models. Applications range from modelling chemical reactivity to simulation of hard, glassy, soft and biological materials; and modelling makes a decisive contribution to industry in areas such as drug design and delivery, modelling of reactivity and catalysis, and design of materials for opto-electronics and energy storage.

The UK (and all other leading economies) have recognised the need to invest heavily in High-Performance Computing to maintain economic competitiveness. We will deliver impact by training a generation of students equipped to develop new theoretical models; to provide software ready to leverage advantage from emerging computer architectures; and to pioneer the deployment of theory and modelling to new application domains in the chemical and allied sciences.

Our primary mechanisms for maximizing impact are:

(i) Through continual engagement, from the beginning, with industrial partners and academic colleagues to ensure clarity about their real training needs.
(ii) By ensuring that theory, as well as software and application, forms an integral part of training for all of our students: this is prioritised because the highest quality theoretical research in this area has led to game-changing impacts.
(iii) Through careful construction of a training model that emphasizes the importance of providing robust and sustainable software solutions for long-term application of modelling and simulation to real-world problems.
(iv) By an extensive programme of outreach activities, designed to ensure that the wider UK community derives direct and substantial benefit from our CDT, and that the mechanisms are in place to share best practice.