Transition metal complexes are prevalent in a large portion of new energy technologies, and as such, we require new theory that can accommodate complicated spin states in order to facilitate device design. Currently the most accurate wavefunction-based methods for these systems are cost-prohibitive, and spin-projection methods, while more efficient, miss important pieces of the correlation energy. Through an inversion scheme, we will use information from the similar formalism of exact Kohn-Sham ensemble systems to gain a better insight into the strengths of these spin-projection methods. These insights will be used in the development of new ways to calculate the correlation energy of electronically complicated ground states.

Connecting wave function and ensemble DFT methods through inversion of model systems

2019 Fall National Meeting

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