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Ranasinghe DS, Margraf JT, Jin Y, et al. Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?. J Chem Phys. 2017;146(3):034102doi: 10.1063/1.4973727.
Ranasinghe, D. S., Margraf, J. T., Jin, Y., & Bartlett, R. J. (2017). Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?. The Journal of chemical physics, 146(3), 034102. https://doi.org/10.1063/1.4973727
Ranasinghe, Duminda S, et al. "Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?." The Journal of chemical physics vol. 146,3 (2017): 034102. doi: https://doi.org/10.1063/1.4973727
Ranasinghe DS, Margraf JT, Jin Y, Bartlett RJ. Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?. J Chem Phys. 2017 Jan 21;146(3):034102. doi: 10.1063/1.4973727. PMID: 28109216.
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J Chem Phys. 2017 Jan 21;146(3):034102. doi: 10.1063/1.4973727.

Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?.

The Journal of chemical physics

Duminda S Ranasinghe, Johannes T Margraf, Yifan Jin, Rodney J Bartlett

Affiliations

  1. Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.

PMID: 28109216 DOI: 10.1063/1.4973727

Abstract

Though contrary to conventional wisdom, the interpretation of all occupied Kohn-Sham eigenvalues as vertical ionization potentials is justified by several formal and numerical arguments. Similarly, the performance of density functional approximations (DFAs) for fractionally charged systems has been extensively studied as a measure of one- and many-electron self-interaction errors (MSIEs). These complementary perspectives (initially recognized in ab initio dft) are shown to lead to the unifying concept that satisfying Bartlett's IP theorem in DFA's mitigates self-interaction errors. In this contribution, we show that the IP-optimized QTP functionals (reparameterization of CAM-B3LYP where all eigenvalues are approximately equal to vertical IPs) display reduced self-interaction errors in a variety of tests including the He

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