@article{KoerzdoerferParrishSearsetal.2012,
  author    = {K{\"o}rzd{\"o}rfer, Thomas and Parrish, Robert M. and Sears, John S. and Sherrill, C. David and Bredas, Jean-Luc},
  title     = {On the relationship between bond-length alternation and many-electron self-interaction error},
  series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  volume    = {137},
  journal   = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  number    = {12},
  publisher = {American Institute of Physics},
  address   = {Melville},
  issn      = {0021-9606},
  doi       = {10.1063/1.4752431},
  pages     = {8},
  year      = {2012},
  abstract  = {Predicting accurate bond-length alternations (BLAs) in long conjugated molecular chains has been a major challenge for electronic-structure theory for many decades. While Hartree-Fock (HF) overestimates BLA significantly, second-order perturbation theory and commonly used density functional theory (DFT) approaches typically underestimate it. Here, we discuss how this failure is related to the many-electron self-interaction error (MSIE), which is inherent to both HF and DFT approaches. We use tuned long-range corrected hybrids to minimize the MSIE for a series of polyenes. The key result is that the minimization of the MSIE alone does not yield accurate BLAs. On the other hand, if the range-separation parameter is tuned to yield accurate BLAs, we obtain a significant MSIE that grows with chain length. Our findings demonstrate that reducing the MSIE is one but not the only important aspect necessary to obtain accurate BLAs from density functional theory.},
  language  = {en}
}
@article{SuttonKoerzdoerferGrayetal.2014,
  author    = {Sutton, Christopher and K{\"o}rzd{\"o}rfer, Thomas and Gray, Matthew T. and Brunsfeld, Max and Parrish, Robert M. and Sherrill, C. David and Sears, John S. and Bredas, Jean-Luc},
  title     = {Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error},
  series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  volume    = {140},
  journal   = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  number    = {5},
  publisher = {American Institute of Physics},
  address   = {Melville},
  issn      = {0021-9606},
  doi       = {10.1063/1.4863218},
  pages     = {9},
  year      = {2014},
  abstract  = {We investigate the torsion potentials in two prototypical pi-conjugated polymers, polyacetylene and polydiacetylene, as a function of chain length using different flavors of density functional theory. Our study provides a quantitative analysis of the delocalization error in standard semilocal and hybrid density functionals and demonstrates how it can influence structural and thermodynamic properties. The delocalization error is quantified by evaluating the many-electron self-interaction error (MESIE) for fractional electron numbers, which allows us to establish a direct connection between the MESIE and the error in the torsion barriers. The use of non-empirically tuned long-range corrected hybrid functionals results in a very significant reduction of the MESIE and leads to an improved description of torsion barrier heights. In addition, we demonstrate how our analysis allows the determination of the effective conjugation length in polyacetylene and polydiacetylene chains.},
  language  = {en}
}
@article{SunRynoZhongetal.2016,
  author    = {Sun, Haitao and Ryno, Sean and Zhong, Cheng and Ravva, Mahesh Kumar and Sun, Zhenrong and K{\"o}rzd{\"o}rfer, Thomas and Bredas, Jean-Luc},
  title     = {Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach},
  series = {Journal of chemical theory and computation},
  volume    = {12},
  journal   = {Journal of chemical theory and computation},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1549-9618},
  doi       = {10.1021/acs.jctc.6b00225},
  pages     = {2906 -- 2916},
  year      = {2016},
  abstract  = {We propose a new methodology for the first principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a nonempirical, optimally tuned range separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values, as well as with the results of many-body perturbation theory-within the GW approximation at a fraction of the computational cost. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to crystal phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.},
  language  = {en}
}