Steacie Fellowship RTI - Computational Resources for Modeling Strong Electron Correlation in Molecules and Materials

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In the last decade, computational quantum chemistry has evolved from a tool primarily used by specialists to a commodity used across chemistry and related disciplines. The field has reached an impasse, however, because traditional computational methods, based on the orbital model, are inappropriate for molecules and materials in which the electrons are strongly correlated. Traditional benchmark methods are appropriate for these systems, but they are computationally expensive, and traditionally applicable only to systems with fewer than twenty electrons. My research group is developing software that addresses these issues by designing better algorithms for reliable benchmark methods and by exploring entirely new approaches that are not based on the orbital paradigm. These methods will allow us to model molecules like molecular magnets, which are of interest for computer memory, magnetic refrigeration, and quantum computing. It will also allow us to study substances like heavy-fermion materials and high-temperature superconductors, which are of interest for photonic devices and energy transport, respectively.