C
Christoph Bannwarth
Researcher at Stanford University
Publications - 62
Citations - 7494
Christoph Bannwarth is an academic researcher from Stanford University. The author has contributed to research in topics: Density functional theory & Excited state. The author has an hindex of 24, co-authored 56 publications receiving 4221 citations. Previous affiliations of Christoph Bannwarth include University of Bonn & Technische Universität München.
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Journal ArticleDOI
GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions.
TL;DR: An extended semiempirical tight-binding model is presented, which is primarily designed for the fast calculation of structures and noncovalent interaction energies for molecular systems with roughly 1000 atoms and which relies solely on global and element-specific parameters.
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Dispersion-Corrected Mean-Field Electronic Structure Methods.
TL;DR: This Review describes the recent developments (including some historical aspects) of dispersion corrections with an emphasis on methods that can be employed routinely with reasonable accuracy in large-scale applications.
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A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
TL;DR: The accuracy of the method, called Geometry, Frequency, Noncovalent, eXtended TB (GFN-xTB), is extensively benchmarked for various systems in comparison with existing semiempirical approaches, and the method is applied to a few representative structural problems in chemistry.
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Consistent structures and interactions by density functional theory with small atomic orbital basis sets
TL;DR: The new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches, mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner, and is suggested as a robust "high-speed" computational tool in theoretical chemistry and physics.
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A generally applicable atomic-charge dependent London dispersion correction
Eike Caldeweyher,Sebastian Ehlert,Andreas Hansen,Hagen Neugebauer,Sebastian Spicher,Christoph Bannwarth,Stefan Grimme +6 more
TL;DR: (DFT-)D4 is suggested as a physically improved and more sophisticated dispersion model in place of DFT-D3 for DFT calculations as well as other low-cost approaches like semi-empirical models.