Extension and Parametrization of an Approximate Density Functional Method for Organic and Biomolecules [Elektronische Ressource] / Michael Gaus. Betreuer: M. Elstner

Extension and Parametrization of an ApproximateDensity Functional Method for Organic andBiomoleculesZur Erlangung des akademischen Grades einesDOKTORS DER NATURWISSENSCHAFTEN(Dr. rer. nat.)Von derFakult at fur Chemie und BiowissenschaftenKarlsruher Institut fur Technologie (KIT) { Universit atsbereichgenehmigteDISSERTATIONvonMichael GausausWormsDekan: Prof. Dr. Stefan Br aseReferent: Prof. Dr. Marcus ElstnerKorreferent: Prof. Dr. Willem KlopperTag der mundlic hen Prufung: 15.07.2011Copyrights and PermissionsChapter 4 is reproduced in part with permission from Gaus, M.; Cui, Q.; Elstner, M. J.Chem. Theory Comput. 2011, 7, 931. Copyright 2011 American Chemical Society.Chapter 5 is reproduced in part with permission from Gaus, M.; Chou, C.-P.; Witek, H.;Elstner, M. J. Phys. Chem. A 2009, 113, 11866. Copyright 2009 American Chemical Society.Individual paragraphs of chapter 3 are reproduced with permission from Gaus, M.; Chou,C.-P.; Witek, H.; Elstner, M. J. Phys. Chem. A 2009, 113, 11866. Copyright 2009 AmericanChemical Society and Gaus, M.; Cui, Q.; Elstner, M. J. Chem. Theory Comput. 2011, 7,931. Copyright 2011 American Chemical Society.Druckjahr: 2011MICHAEL GAUSExtension and Parametrization of an Approximate Density Func-tional Method for Organic and BiomoleculesZusammenfassungDiese Arbeit befasst sich mit der Weiterentwicklung eines genaherten quantenchemi-schen Rechenverfahrens namens density functional tight binding\(DFTB).