Fast Achieving High Accuracy for Both Total Energy and Density Matrix with Applications to Nanomaterials and Green Chemistry

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The dream of theoretical chemistry is highly accurate predictions of the behaviors of complex systems from first principles. Current theoretical methods either cannot consistently treat chemical reactions at a high level of accuracy, or are limited by system size or the time scale of the process. To realize such a long-term goal, my research program at UBC has been focused on overcoming these obstacles to devise better first-principles schemes to study interesting problems in complex systems, with an equal emphasis on theoretical advance, method development, and real-world applications. Particularly, I have been actively conducting research in molecular simulation and modeling of chemical reactions in nanomaterials and in pioneering in nanocatalysis, which have become the driving force for our own method innovation. In the short- and medium-term time frames, our major objectives are 3 fold: 1) We will benchmark our current theoretical methods through extensive tests, find ways to improve them, and make them ready for general applications; 2) We will initiate computational studies on nanomaterials and nanocatalysis (pertinent to green chemistry), through which we not only can discover new nanoscale chemical reactivity but also might find some unsatisfactory performance by current theoretical methods; 3) We will then actively engage in theoretical understanding of these problems, devise solutions to overcome such problems, design more powerful theoretical methods, and bring out better results. Ultimately, we will be able to develop highly accurate, ultrafast first-principles methods and apply them to reliably predict chemical and physical processes and behaviors of complex systems, especially in nanoscience and green chemistry. The long-term vision of my research program is employing appropriate computational tools to provide theoretical guidance for experiments, to create smart solutions to surmount those severe environmental and socio-economic challenges facing human society, and to benefit my HQP's future careers, Canadian science and technology development, and Canadian energy and environmental needs at large.