@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{SuttonKoerzdoerferCoropceanuetal.2014,
  author    = {Sutton, Christopher and K{\"o}rzd{\"o}rfer, Thomas and Coropceanu, Veaceslav and Bredas, Jean-Luc},
  title     = {Toward a robust quantum-chemical description of organic mixed-valence systems},
  series = {The journal of physical chemistry : C, Nanomaterials and interfaces},
  volume    = {118},
  journal   = {The journal of physical chemistry : C, Nanomaterials and interfaces},
  number    = {8},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1932-7447},
  doi       = {10.1021/jp410461v},
  pages     = {3925 -- 3934},
  year      = {2014},
  abstract  = {The electronic coupling between redox sites in mixed-valence systems has attracted the interest of the chemistry community for a long time. Many computational studies have focused on trying to determine its magnitude as a function of the nature of the redox sites and of the bridge(s) between them. However, in most instances, the quantum-chemical methodologies that have been employed suffer from intrinsic errors that lead to either an overlocalized or an overdelocalized character of the electronic structure. These deficiencies prevent an accurate depiction of the degree of charge (de)localization in the system and, as a result, of the extent of electronic coupling. Here we use nonempirically tuned long-range corrected density functional theory and show that it provides a robust, efficient approach to characterize organic mixed-valence systems. We first demonstrate the performance of this approach via a study of representative Robin-Day class-II (localized) and class-III (delocalized) complexes. We then examine a borderline class-II/class-III complex, which had proven difficult to describe accurately with standard density functional theory and Hartree-Fock methods.},
  language  = {en}
}
@book{ZhangPlauthEberhardtetal.2020,
  author    = {Zhang, Shuhao and Plauth, Max and Eberhardt, Felix and Polze, Andreas and Lehmann, Jens and Sejdiu, Gezim and Jabeen, Hajira and Servadei, Lorenzo and M{\"o}stl, Christian and B{\"a}r, Florian and Netzeband, Andr{\´e} and Schmidt, Rainer and Knigge, Marlene and Hecht, Sonja and Prifti, Loina and Krcmar, Helmut and Sapegin, Andrey and Jaeger, David and Cheng, Feng and Meinel, Christoph and Friedrich, Tobias and Rothenberger, Ralf and Sutton, Andrew M. and Sidorova, Julia A. and Lundberg, Lars and Rosander, Oliver and Sk{\"o}ld, Lars and Di Varano, Igor and van der Walt, Est{\´e}e and Eloff, Jan H. P. and Fabian, Benjamin and Baumann, Annika and Ermakova, Tatiana and Kelkel, Stefan and Choudhary, Yash and Cooray, Thilini and Rodr{\´i}guez, Jorge and Medina-P{\´e}rez, Miguel Angel and Trejo, Luis A. and Barrera-Animas, Ari Yair and Monroy-Borja, Ra{\´u}l and L{\´o}pez-Cuevas, Armando and Ram{\´i}rez-M{\´a}rquez, Jos{\´e} Emmanuel and Grohmann, Maria and Niederleithinger, Ernst and Podapati, Sasidhar and Schmidt, Christopher and Huegle, Johannes and de Oliveira, Roberto C. L. and Soares, F{\´a}bio Mendes and van Hoorn, Andr{\´e} and Neumer, Tamas and Willnecker, Felix and Wilhelm, Mathias and Kuster, Bernhard},
  title     = {HPI Future SOC Lab - Proceedings 2017},
  number    = {130},
  editor    = {Meinel, Christoph and Polze, Andreas and Beins, Karsten and Strotmann, Rolf and Seibold, Ulrich and R{\"o}dszus, Kurt and M{\"u}ller, J{\"u}rgen},
  publisher = {Universit{\"a}tsverlag Potsdam},
  address   = {Potsdam},
  isbn      = {978-3-86956-475-3},
  issn      = {1613-5652},
  doi       = {10.25932/publishup-43310},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-433100},
  publisher      = {Universit{\"a}t Potsdam},
  pages     = {ix, 235},
  year      = {2020},
  abstract  = {The "HPI Future SOC Lab" is a cooperation of the Hasso Plattner Institute (HPI) and industry partners. Its mission is to enable and promote exchange and interaction between the research community and the industry partners. The HPI Future SOC Lab provides researchers with free of charge access to a complete infrastructure of state of the art hard and software. This infrastructure includes components, which might be too expensive for an ordinary research environment, such as servers with up to 64 cores and 2 TB main memory. The offerings address researchers particularly from but not limited to the areas of computer science and business information systems. Main areas of research include cloud computing, parallelization, and In-Memory technologies. This technical report presents results of research projects executed in 2017. Selected projects have presented their results on April 25th and November 15th 2017 at the Future SOC Lab Day events.},
  language  = {en}
}