Optimizing the Energy in Geminal Functional Theory

Christopher Rinderspacher, University of Georgia

The energy of GFT depends on the generating geminal in a highly non-linear fashion. Derivatives are complicated and use a lot of computation time. Instead linear search, quasi-Newton-Raphson and iterative methods have been tested. The latter, which were inspired by Hartree-Fock (HF) self-consistent field (SCF) methods, show adequate convergence and systematically improve on HF SCF energies.

Abstract Author(s): B. C. Rinderspacher