TY - JOUR A1 - Sutton, Christopher A1 - Körzdörfer, Thomas A1 - Gray, Matthew T. A1 - Brunsfeld, Max A1 - Parrish, Robert M. A1 - Sherrill, C. David A1 - Sears, John S. A1 - Bredas, Jean-Luc T1 - Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error JF - The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr N2 - 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. Y1 - 2014 U6 - https://doi.org/10.1063/1.4863218 SN - 0021-9606 SN - 1089-7690 VL - 140 IS - 5 PB - American Institute of Physics CY - Melville ER - TY - JOUR A1 - Sutton, Christopher A1 - Körzdörfer, Thomas A1 - Coropceanu, Veaceslav A1 - Bredas, Jean-Luc T1 - Toward a robust quantum-chemical description of organic mixed-valence systems JF - The journal of physical chemistry : C, Nanomaterials and interfaces N2 - 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. Y1 - 2014 U6 - https://doi.org/10.1021/jp410461v SN - 1932-7447 VL - 118 IS - 8 SP - 3925 EP - 3934 PB - American Chemical Society CY - Washington ER - TY - BOOK A1 - Zhang, Shuhao A1 - Plauth, Max A1 - Eberhardt, Felix A1 - Polze, Andreas A1 - Lehmann, Jens A1 - Sejdiu, Gezim A1 - Jabeen, Hajira A1 - Servadei, Lorenzo A1 - Möstl, Christian A1 - Bär, Florian A1 - Netzeband, André A1 - Schmidt, Rainer A1 - Knigge, Marlene A1 - Hecht, Sonja A1 - Prifti, Loina A1 - Krcmar, Helmut A1 - Sapegin, Andrey A1 - Jaeger, David A1 - Cheng, Feng A1 - Meinel, Christoph A1 - Friedrich, Tobias A1 - Rothenberger, Ralf A1 - Sutton, Andrew M. A1 - Sidorova, Julia A. A1 - Lundberg, Lars A1 - Rosander, Oliver A1 - Sköld, Lars A1 - Di Varano, Igor A1 - van der Walt, Estée A1 - Eloff, Jan H. P. A1 - Fabian, Benjamin A1 - Baumann, Annika A1 - Ermakova, Tatiana A1 - Kelkel, Stefan A1 - Choudhary, Yash A1 - Cooray, Thilini A1 - Rodríguez, Jorge A1 - Medina-Pérez, Miguel Angel A1 - Trejo, Luis A. A1 - Barrera-Animas, Ari Yair A1 - Monroy-Borja, Raúl A1 - López-Cuevas, Armando A1 - Ramírez-Márquez, José Emmanuel A1 - Grohmann, Maria A1 - Niederleithinger, Ernst A1 - Podapati, Sasidhar A1 - Schmidt, Christopher A1 - Huegle, Johannes A1 - de Oliveira, Roberto C. L. A1 - Soares, Fábio Mendes A1 - van Hoorn, André A1 - Neumer, Tamas A1 - Willnecker, Felix A1 - Wilhelm, Mathias A1 - Kuster, Bernhard ED - Meinel, Christoph ED - Polze, Andreas ED - Beins, Karsten ED - Strotmann, Rolf ED - Seibold, Ulrich ED - Rödszus, Kurt ED - Müller, Jürgen T1 - HPI Future SOC Lab – Proceedings 2017 T1 - HPI Future SOC Lab – Proceedings 2017 N2 - 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. N2 - Das Future SOC Lab am HPI ist eine Kooperation des Hasso-Plattner-Instituts mit verschiedenen Industriepartnern. Seine Aufgabe ist die Ermöglichung und Förderung des Austausches zwischen Forschungsgemeinschaft und Industrie. Am Lab wird interessierten Wissenschaftlern eine Infrastruktur von neuester Hard- und Software kostenfrei für Forschungszwecke zur Verfügung gestellt. Dazu zählen teilweise noch nicht am Markt verfügbare Technologien, die im normalen Hochschulbereich in der Regel nicht zu finanzieren wären, bspw. Server mit bis zu 64 Cores und 2 TB Hauptspeicher. Diese Angebote richten sich insbesondere an Wissenschaftler in den Gebieten Informatik und Wirtschaftsinformatik. Einige der Schwerpunkte sind Cloud Computing, Parallelisierung und In-Memory Technologien. In diesem Technischen Bericht werden die Ergebnisse der Forschungsprojekte des Jahres 2017 vorgestellt. Ausgewählte Projekte stellten ihre Ergebnisse am 25. April und 15. November 2017 im Rahmen der Future SOC Lab Tag Veranstaltungen vor. T3 - Technische Berichte des Hasso-Plattner-Instituts für Digital Engineering an der Universität Potsdam - 130 KW - Future SOC Lab KW - research projects KW - multicore architectures KW - In-Memory technology KW - cloud computing KW - machine learning KW - artifical intelligence KW - Future SOC Lab KW - Forschungsprojekte KW - Multicore Architekturen KW - In-Memory Technologie KW - Cloud Computing KW - maschinelles Lernen KW - Künstliche Intelligenz Y1 - 2020 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-433100 SN - 978-3-86956-475-3 SN - 1613-5652 SN - 2191-1665 IS - 130 PB - Universitätsverlag Potsdam CY - Potsdam ER -