Development of next-generation quantum dynamical simulation methods with applications to charge and exciton transport in nanoscale molecular materials

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Harnessing the power of the sun is one of the greatest challenges of our generation. Mono-junction solar cells made of a single layer of organic semiconductor have recently emerged as a highly promising architecture that could address deficiencies of traditional bulk hetero-junction solar cells. Surprisingly, we still know very little about the fundamental mechanisms of photo-induced charge separation in materials suitable for mono-junctions, which impedes their efficiency improvements. In this project a disruptive computational approach will be developed that has the potential to open the door for ground-breaking new mechanistic insight into this problem. Specific aims of the project include (i) writing of computer code for the development of an efficient atomistic non-adiabatic molecular dynamics method incorporating nuclear quantum effects, termed excitonic state-based surface hopping. This computer programme will enable (ii) new fundamental insight into photo-induced charge separation and recombination in organic semiconductors(iii) establishment of design rules for the development of next-generation organic semiconductors for use in homo-junctions. Applications will be carried out with experimental collaborators in the UK (spectroscopy and devices). The student will be trained in programming and the running of simulations on EPSRC's High Performance Computing Facility Archer2, effective presentation of research results and scientific writing.