Excitations in Complex Environments: Multiphysics embedding for large scale electronic structure

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Quantum mechanical simulations from first principles are today used hand in hand with experiments to guide the design of new materials or biomolecules as they provide a very accurate description of the electrons that determine all the observable properties of the materials. With the advent of first principles quantum methods where the computational effort increases linearly with the number of atoms we have the capability to simulate complex materials at the forefront of research such as nanostructures (e.g. in fuel cell catalysts or electronic devices) and entire biomolecules (as needed in drug design or studies of components of the living cell). The UK-developed ONETEP program is the leading linear-scaling first principles quantum code, due to its new generation of theory that retains the full level of accuracy of conventional cubic-scaling first principles quantum methods. ONETEP has a wide and growing international user base not just within academia, but within industry (via the commercial version of the code distributed by BIOVIA). The code was developed from the beginning using modern software engineering principles with the aim of portability and high scalability to modern supercomputing platforms and user-friendly interactive input and output.The present project aims to develop in ONETEP the capabilities for a whole new level of simulation. It will expand the regime of applicability of the code from the ground state to excited states; it will provide much more accurate approximations for the electrons (hybrid and range-separated exchange correlation functionals) and finally it will dispense with the monolithic single-theory description of the entire system by allowing to seamlessly combine different levels of theory that match the different parts of complex materials systems. A multitude of grand-challenge problems will become accessible to accurate simulation with these developments: examples include light energy harvesting in biomolecules such as chlorophyl, new materials for flexible and cheap organic photovoltaics, new types of lasers/masers. In all these problems there are different levels of complexity as the photoactive site and its environment are clearly distinct, thus the multilevel description will be indispensable.This project is the flagship project of the CCP9 materials simulation community and has received overwhelming support with several members of the CCP9 consortium offering to be early adopters of our developments. The ONETEP code will become freely available to all UK academics (via free membership of CCP9, which is open to the whole UK academic community) and as a result it is expected to be accessible to all the materials, chemistry and biomolecular simulation communities. We will further promote the dissemination of the code via a dedicated masterclass (open to both academic and industrial users), and a European CECAM/Psi-k workshop. The new developments will also be disseminated to industry through their exposure within the BIOVIA Materials Studio graphical user interface via which the ONETEP code is marketed to industrial customers.