This talk addresses our efforts toward an exact correlated orbital theory. One component of such an approach is to enforce an ionization theorem for each orbital in a Kohn-Sham theory as an exact condition. This enables a minimally parameterized KS-DFT method that works very well for core ionization and core excitation problems. Further considerations provide solutions for charge-transfer excitations and demonstrate that the IP- condition also ameliorates the self-interaction error in KS-DFT. The relationship to the extended Koopmans' theorem is established.<br/><br/>Work is sponsored by the US AFOSR and the HASI Program of the DoD High Performance Computer Modernization Program.

Quantitative molecular orbital theory

254th National Meeting (2017)

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