This talk addresses our efforts toward an exact correlated orbital theory (COT). One element of such an approach suggests enforcing an ionization theorem for each orbital in a Kohn-Sham theory as an exact condition. This enables a minimally parameterized KS-DFT method to work very well for core ionization and excitation problems. Further considerations provide solutions for charge-transfer excitations and demonstrate that the IP-condition ameliorates the self-interaction error in KS-DFT. A third important development is that a suitably parameterized KS-DFT based upon our IP theorem provides a basis for a COT, or a ‘Quantitative Molecular Orbital Theory,” meaning it adds numerical justification to the qualitative features of MO theory. This work is sponsored by the US AFOSR and the HASI Program of the DoD High Performance Computer Modernization Program. Frontiers article, Chemical Physics Letters, December, 2016. The power of exact conditions in electronic structure theory Rodney J. Bartlett, Duminda S. Ranasinghe Quantum Theory Project, University of Florida, Gainesville, FL, 32611, United States

Adventures in density functional theory by a wavefunction theorist: A different, powerful perspective

255th National Meeting (2018)

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