Advanced quantum chemical methods for strong correlation and beyond

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Garnet Chan of Princeton University is supported by the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop new quantum chemical methods for "hard" problems in quantum chemistry. The main directions of the research are (1) extending the density matrix renormalization group and related methodologies to tackle the electronic structure of multi-centre transition metal sites as found in bioinorganic systems, (2) developing new approaches to strong correlation based on higher dimensional tensor networks, and (3) exploring the use of correlated wavefunction methodologies for problems of quantum spin dynamics in electron spin and nuclear magnetic resonance.Beyond the dissemination of science, algorithms, and code associated with this research, the broader impacts of this proposal are focused on the development of educational modules for quantum mechanics through the NETLOGO environment, and the establishment of an online "Ask a Scientist" resource for chemistry and other sciences.