K
Karsten Reuter
Researcher at Fritz Haber Institute of the Max Planck Society
Publications - 371
Citations - 21790
Karsten Reuter is an academic researcher from Fritz Haber Institute of the Max Planck Society. The author has contributed to research in topics: Density functional theory & Catalysis. The author has an hindex of 68, co-authored 339 publications receiving 17953 citations. Previous affiliations of Karsten Reuter include University of Wisconsin–Milwaukee & SLAC National Accelerator Laboratory.
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Journal ArticleDOI
Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals
Volker Blum,Ralf Gehrke,Felix Hanke,Paula Havu,Ville Havu,Xinguo Ren,Karsten Reuter,Matthias Scheffler +7 more
TL;DR: The construction of transferable, hierarchical basis sets are demonstrated, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set, since all basis functions are strictly localized.
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Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure
TL;DR: In this article, the Gibbs free energy was calculated to determine the lowest energy structure of a transition metal oxide surface in thermodynamic equilibrium with an oxygen-rich environment, and it was shown that the commonly assumed stoichiometric termination is only favorable at low oxygen chemical potentials, i.e., low pressures and/or high temperatures.
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Resolution-of-identity approach to Hartree?Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Xinguo Ren,Patrick Rinke,Volker Blum,Jürgen Wieferink,Alexandre Tkatchenko,Andrea Sanfilippo,Karsten Reuter,Matthias Scheffler +7 more
TL;DR: In this article, the authors present a common framework for methods beyond semilocal density-functional theory (DFT), including Hartree-Fock (HF), hybrid density functionals, random-phase approximation (RPA), second-order Moller-Plesset perturbation theory (MP2), and the GW method.
Journal ArticleDOI
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
Xinguo Ren,Patrick Rinke,Volker Blum,Jürgen Wieferink,Alexandre Tkatchenko,Andrea Sanfilippo,Karsten Reuter,Matthias Scheffler +7 more
TL;DR: In this paper, the authors employ the resolution of identity (RI) technique to facilitate the treatment of both the two-electron Coulomb repulsion integrals (required in all these approaches) as well as the linear density-response function (required for RPA and $GW$), which can in turn be expanded in a set of auxiliary basis functions (ABFs).
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Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions
TL;DR: In this article, different semi-empirical dispersion correction schemes were used to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azobenzene.