Publications (158)
On the thermodynamic stability of PdO surfaces
Jutta Rogal, Karsten Reuter, Matthias Scheffler
Surface relaxation and ferromagnetism of Rh(001)
Jun-Hyung Cho, Matthias Scheffler
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects
Andreas Alvermann, Achim Basermann, Hans-Joachim Bungartz +30
Reconstruction Mechanism of FCC Transition-Metal (001) Surfaces
Vincenzo Fiorentini, Michael Methfessel, Matthias Scheffler
Ab-initio Calculations of Energies and Self-Diffusion on Flat and Stepped Surfaces of Al and their Implications on Crystal Growth
Roland Stumpf, Matthias Scheffler
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation
Martin Fuchs, Michel Bockstedte, Eckhard Pehlke +1
Composition and structure of the RuO2(110) surface in an O2 and CO environment: implications for the catalytic formation of CO2
Karsten Reuter, Matthias Scheffler
Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space
Honghui Shang, Christian Carbogno, Patrick Rinke +1
Clean and As-covered zinc-blende GaN (001) surfaces: Novel surface structures and surfactant behavior
Joerg Neugebauer, Tosja Zywietz, Matthias Scheffler +2
First-principles, atomistic thermodynamics for oxidation catalysis
Karsten Reuter, Matthias Scheffler
Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces
Bernd Kohler, Paolo Ruggerone, Matthias Scheffler
Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)
Magnus Hedström, Arno Schindlmayr, Günther Schwarz +1
The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U
Hong Jiang, Ricardo I. Gomez-Abal, Patrick Rinke +1
All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT
Honghui Shang, Nathaniel Raimbault, Patrick Rinke +3
Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)
Axel Gross, Matthias Scheffler
SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
Runhai Ouyang, Stefano Curtarolo, Emre Ahmetcik +2
Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length
Mariana Rossi, Volker Blum, Matthias Scheffler
Local Isoelectronic Reactivity of Solid Surfaces
Steffen Wilke, Morrel H. Cohen, Matthias Scheffler
On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions
Biswajit Santra, Angelos Michaelides, Martin Fuchs +3
Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces
Adam Kiejna, Georg Kresse, Jutta Rogal +3
Simultaneous Learning of Several Materials Properties from Incomplete Databases with Multi-Task SISSO
Runhai Ouyang, Emre Ahmetcik, Christian Carbogno +2
Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): No Need for a Molecular Precursor Adsorption State
Axel Gross, Steffen Wilke, Matthias Scheffler
Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions
Karsten Reuter, Catherine Stampfl, Matthias Scheffler
First-principles calculation of the thermal properties of silver
Jianjun Xie, Stefano de Gironcoli, Stefano Baroni +1
First-principles study of thin magnetic transition-metal silicide films on Si(001)
Hua Wu, Peter Kratzer, Matthias Scheffler
Unified description of ground and excited states of finite systems: the self-consistent GW approach
Fabio Caruso, Patrick Rinke, Xinguo Ren +2
Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing
Carlos Mera Acosta, Runhai Ouyang, Adalberto Fazzio +3
Theory of self-diffusion in GaAs
Michel Bockstedte, Matthias Scheffler
Ab initio molecular dynamics study of the desorption of D_2 from Si(100)
Axel Gross, Michel Bockstedte, Matthias Scheffler
Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking
Amrita Bhattacharya, Christian Carbogno, Bodo Boehme +3
First-principles kinetic Monte Carlo simulations for heterogeneous catalysis, applied to the CO oxidation at RuO2(110)
Karsten Reuter, Matthias Scheffler
Enhanced electron-phonon coupling at the Mo and W(110) surfaces induced by adsorbed hydrogen
Bernd Kohler, Paolo Ruggerone, Matthias Scheffler +1
Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics
Axel Gross, Ching-Ming Wei, Matthias Scheffler
Big Data of Materials Science - Critical Role of the Descriptor
Luca M. Ghiringhelli, Jan Vybiral, Sergey V. Levchenko +2
Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
Bernd Kohler, Steffen Wilke, Matthias Scheffler +2
The equilibrium shape of InAs quantum dots grown on a GaAs(001) substrate
Eckhard Pehlke, Nikolaj Moll, Matthias Scheffler
Dielectric anisotropy in the GW space-time method
Christoph Freysoldt, Philipp Eggert, Patrick Rinke +3
Anisotropy of Growth of the Close-Packed Surfaces of Silver
Byung Deok Yu, Matthias Scheffler
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
Martin Fuchs, Matthias Scheffler
Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach
Jun-Hyung Cho, Matthias Scheffler
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron DFT
Paula Havu, Volker Blum, Ville Havu +2
Random-phase approximation and its applications in computational chemistry and materials science
Xinguo Ren, Patrick Rinke, Christian Joas +1
Electronic and structural properties of GaN by the full-potential LMTO method : the role of the $d$ electrons
Vincenzo Fiorentini, Michael Methfessel, Matthias Scheffler
Ab-initio study of the anomalies in the He atom scattering spectra of H/Mo(110) and H/W(110)
Bernd Kohler, Paolo Ruggerone, Matthias Scheffler
Coupled cluster benchmarks of water monomers and dimers extracted from DFT liquid water: the importance of monomer deformations
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
First-Principles Supercell Calculations of Small Polarons with Proper Account for Long-Range Polarization Effects
Sebastian Kokott, Sergey V Levchenko, Patrick Rinke +1
Composition, structure and stability of RuO_2(110) as a function of oxygen pressure
Karsten Reuter, Matthias Scheffler
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H-Si(111)
Haiyuan Wang, Sergey V. Levchenko, Thorsten Schultz +3
Density-functional Theory for f electron Systems: the α-γ Phase Transition in Cerium
Marco Casadei, Xinguo Ren, Patrick Rinke +2
Scattering of rare-gas atoms at a metal surface: evidence of anticorrugation of the helium-atom potential-energy surface and the surface electron density
Max Petersen, Steffen Wilke, Paolo Ruggerone +2
Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems
Tonghao Shen, Igor Ying Zhang, Matthias Scheffler
Potential Energy Surface for H_2 Dissociation over Pd(100)
Steffen Wilke, Matthias Scheffler
Steering and isotope effects in the dissociative adsorption of H_2/Pd(100)
Axel Gross, Matthias Scheffler
Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks
Xinguo Ren, Patrick Rinke, Gustavo E. Scuseria +1
Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach
Christoph Freysoldt, Philipp Eggert, Patrick Rinke +2
Learning physical descriptors for materials science by compressed sensing
Luca M. Ghiringhelli, Jan Vybiral, Emre Ahmetcik +4
Thermodynamics of the Heusler alloy Co_2-xMn_1+xSi: a combined density functional theory and cluster expansion study
Björn Hülsen, Peter Kratzer, Matthias Scheffler
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
Patrick Rinke, Abdallah Qteish, Momme Winkelnkemper +3
Assessment of correlation energies based on the random-phase approximation
Joachim Paier, Xinguo Ren, Patrick Rinke +4
Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations
Hakim Meskine, Sebastian Matera, Matthias Scheffler +2
Exchange-correlation kernels for excited states in solids
Krzysztof Tatarczyk, Arno Schindlmayr, Matthias Scheffler
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
Patrick Rinke, Momme Winkelnkemper, Abdallah Qteish +3
Self-Consistent Green Function Embedding for Advanced Electronic Structure Methods Based on a Dynamical Mean-Field Concept
Wael Chibani, Xinguo Ren, Matthias Scheffler +1
Localized Excitons and Breaking of Chemical Bonds at III-V (110) Surfaces
Oleg Pankratov, Matthias Scheffler
Density-functional theory study of the initial oxygen incorporation in Pd(111)
Mira Todorova, Karsten Reuter, Matthias Scheffler
Island nucleation in thin-film epitaxy: A first-principles investigation
Kristen A. Fichthorn, Matthias Scheffler
Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding
Wei Liu, Javier Carrasco, Biswajit Santra +3
The role of zero-point effects in catalytic reactions involving hydrogen
Axel Gross, Matthias Scheffler
Influence of molecular vibrations on dissociative adsorption
Axel Gross, Matthias Scheffler
CO oxidation at Pd(100): A first-principles constrained thermodynamics study
Jutta Rogal, Karsten Reuter, Matthias Scheffler
Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN
Abdallah Qteish, Patrick Rinke, Matthias Scheffler +1
First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)
Jutta Rogal, Karsten Reuter, Matthias Scheffler
Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms
Saswata Bhattacharya, Sergey V. Levchenko, Luca M. Ghiringhelli +1
Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs
Hua Wu, Alessandro Stroppa, Sung Sakong +3
Island morphology and adatom self-diffusion on Pt(111)
Ghyslain Boisvert, Laurent J. Lewis, Matthias Scheffler
Metastable precursors during the oxidation of the Ru(0001) surface
Karsten Reuter, M. Veronica Ganduglia-Pirovano, Catherine Stampfl +1
Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
Michel Bockstedte, Alexander Kley, Joerg Neugebauer +1
Dissociation of O2 at Al(111): The Role of Spin Selection Rules
Joerg Behler, Bernard Delley, Soenke Lorenz +2
Two-to-three dimensional transition in neutral gold clusters: the crucial role of van der Waals interactions and temperature
Bryan R. Goldsmith, Jacob Florian, Jin-Xun Liu +6
Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
Oliver T. Hofmann, Viktor Atalla, Nikolaj Moll +2
Space Charge Transfer in Hybrid Inorganic/Organic Systems
Yong Xu, Oliver T. Hofmann, Raphael Schlesinger +9
Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si
Hua Wu, Peter Kratzer, Matthias Scheffler
Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
Patrick Rinke, Anderson Janotti, Matthias Scheffler +1
Theory of Adsorption and Surfactant Effect of Sb on Ag (111)
Sabrina Oppo, Vincenzo Fiorentini, Matthias Scheffler
Unusually Large Thermal Expansion of Ag(111)
Shobhana Narasimhan, Matthias Scheffler
Gross and Scheffler Reply
Axel Gross, Matthias Scheffler
Improving the Efficiency of FP-LAPW Calculations
Max Petersen, Frank Wagner, Lars Hufnagel +3
Temperature dependent surface relaxations of Ag(111)
Jianjun Xie, Stefano de Gironcoli, Stefano Baroni +1
Alloy surface segregation in reactive environments: A first-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres
John Kitchin, Karsten Reuter, Matthias Scheffler
Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory
Joerg Behler, Bernard Delley, Karsten Reuter +1
Ab initio Molecular Dynamics Study of D_2 Desorption from Si(100)
Axel Gross, Michel Bockstedte, Matthias Scheffler
Ab initio Green-Kubo Approach for the Thermal Conductivity of Solids
Christian Carbogno, Rampi Ramprasad, Matthias Scheffler
Multi-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO
Max J. Hoffmann, Matthias Scheffler, Karsten Reuter
Beyond scaling relations for the description of catalytic materials
Mie Andersen, Sergey V. Levchenko, Matthias Scheffler +1
Effect of a humid environment on the surface structure of RuO2(110)
Qiang Sun, Karsten Reuter, Matthias Scheffler
Structure and dynamics of Rh surfaces
Jianjun Xie, Matthias Scheffler
Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach
Max Pinheiro, Marilia J. Caldas, Patrick Rinke +2