SGER: Model Chemistry Based on Electron Geminals

University South Carolina Research Foundation, Columbia SC

Investigators

Abstract

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.