This presentation will introduce a new exchange-correlation functional, QTP17, with the unique feature that the Kohn-Sham eigenvalues of all the occupied orbitals approximately equal to the exact vertical ionization energies. It is the first consistent global hybrid functional that has this feature. As has been demonstrated by the correlated orbital theory, this feature is important to make the density functional methods to eventually converge to the exact answer.<br/><br/>The QTP17 could accurately compute many physical and chemical properties. It is especially powerful in calculating the excitation energies from the inner shells. Out of the several hundred of electron volts, the excitation energies calculated by QTP17 could match almost exactly with the experimental measurements, and the simulated absorption spectra can be used to make the prediction directly without any shift. The new method could also significantly reduce the self-interaction error, and the performance is even better than many range-separated hybrid functionals. It is important to note that the above features are not included in the training set during the parameterization. They are just the byproduct by enforcing the orbital energies equal to the exact vertical ionization potentials.<br/><br/>This presentation will introduce the principles of the new method and its performance on various chemical and physical properties especially the improvement of the accuracy of inner shell excitation energies and the reduction of the self-interaction error.

Improving the accuracy of inner shell excitation energies and reducing the self-interaction error with ionization potential optimized global hybrid functional

255th National Meeting (2018)

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