SGER: Model Chemistry Based on Electron Geminals

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Vitaly Rassolov of the University of South Carolina is supported by the Theoretical and Computational Chemistry Program to develop a new quantum chemistry paradigm based on strongly orthogonal electron geminals, and to test its suitability for chemistry-oriented applications. The geminal concept consists of a correlated two-electron function, in contrast to the one-electron function that is central to most modern quantum chemistry methods. If proven accurate, the geminal model will have a broad impact on theoretical studies of bond-breaking, reactive species, and transition metals due to favorable computational scaling with respect to system size.This Small Grant for Exploratory Research (SGER) supports high risk/high impact research in the theoretical modeling of chemical compounds and reactions. The goal is to develop a novel, computationally advantageous method that will accurately predict chemical properties important in understanding reactivity and bonding.