Development of Fast and Accurate Computational Chemistry Methods based on Atom-Centred Potentials and their Application to Crystal Structure Prediction

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Despite enormous increases in the power of modern computing infrastructure and the development of new quantum mechanical-based methods, there remains a need to develop simulation techniques that enable the prediction of a wide range of chemical properties of large systems with high accuracy. World-leading groups developing quantum mechanics (QM) based methods have focused primarily on creating: 1) semi-empirical methods (SEMs) aimed at structure prediction in systems containing >10,000 atoms (e.g. proteins),1 and 2) improved density-functional theory (DFT) based methods that can be used to predict a wide range of properties for molecules containing up to 100 atoms with reasonable accuracy. My research program aims to develop easy-to-use quantum-based methods with computational costs that are intermediate to SEMs and DFTs, and are applicable to molecules of up to 1000 atoms. We propose to develop methods with target accuracies that are much higher than conventional DFT methods. Therefore, the innovations that emerge from my program will bring valuable new simulation tools to a broad community of users in chemistry, physics, pharmaceutical sciences, and other areas.