Advances in first principles molecular calculations

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The primary goal of the research is the development and application of new computational methods in quantum chemistry that can help clarify longstanding questions concerning the intricate chemistry of transition metal compounds. These molecular systems, which are important in a wide range of chemical, material, and biological contexts, have largely defied accurate theoretical descriptions up to now, and new computational tools are required to understand their rich behaviour, and to predict their properties from first principles. Professor Nooijen is developing new methods that can accurately describe the chemistry of many interacting magnetic open-shell electrons, for large molecular systems, and including the effects of nuclei moving on multiple electronic surfaces, all of which may be important in transition metal chemistry. To create the quantum chemistry methods of the future, software tools are being developed that derive the lengthy equations entering the theory, and which subsequently produce the actual computer codes that run effectively on large scale parallel computers.