The surface chemistry of complex organic molecules in space

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The overarching goal of the proposed research is to provide new information on the dynamics of two electrons, in bound and quasi-bound states and at the limits of space dimensionality, and use this data to design a correlation functional for use in Density Functional Theory (DFT) by fitting to innovative new forms. The correlated motion of electrons is fundamental to the accurate modelling of many processes, including any process which involves the interaction of electrons, for example the very core of chemistry: chemical bonding. The electron correlation data this project will afford will provide a benchmark for the theoretical chemistry community for assessing new method developments, in addition to being used for the design of new correlation functionals for use in DFT. DFT has revolutionised our understanding of 'real' systems, from enzymes to nanoscience, due to the implicit inclusion of electron correlation, yet in the absence of the exact DFT exchange-correlation functional, it is an internationally pressing priority to design new, accurate functionals that extend the domain of reliability to more complex and exotic chemical regimes. Extremely accurate electron correlation data, required for this development of correlation functionals for use in DFT, is required at both the low- and the high-density regime. The first step is to develop new functionals based on bound state behaviour of electrons (and this studentship is aligned with a recently funded EPSRC proposal: EP/R011265/1) but to push the boundaries to even more complex and exotic chemical regimes we need to go beyond the bound state and explore quasi-bound systems and system with low and very high dimensionality. This is the research goal of this studentship. The impact of the successful design of a correlation functional will be delivered through the end-user applications. Already DFT impacts on a staggering breadth of areas across science and technology. The goal here is to broaden the scope by designing a functional to be accurate at low density, away from equilibrium, and for low dimensional structures. Technological and scientific advances are underpinned by fundamental science; this research will involve the development of novel theoretical ideas and efficient codes and will result in high-accuracy benchmark electron correlation data and a new correlation functional, capable of accurately modelling important chemical, physical and biological phenomena, such as low-dimensional materials utilised in the growing world of technology (e.g. 2D quantum dots).