Publications of Matthias Scheffler
All genres
Journal Article (603)
2017
Journal Article
Matthias Scheffler, , , Igor Ying Zhang, , , , and : , , , , Understanding band gaps of solids in generalized Kohn-Sham theory.
Journal Article
Shang, Honghui, Christian Carbogno, Patrick Rinke and Matthias Scheffler: Lattice dynamics calculations based on density-functional perturbation theory in real space.
Journal Article
Sebastián Alarcón Villaseca, Honghui Shang, Sergey V. Levchenko, , , , Matthias Scheffler, , , and : , Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling.
2016
Journal Article
Atalla, Viktor, Igor Ying Zhang, Oliver T. Hofmann, Xinguo Ren, Patrick Rinke and Matthias Scheffler: Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation.
Journal Article
Casadei, Marco, Xinguo Ren, Patrick Rinke, Angel Rubio and Matthias Scheffler: Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization.
Journal Article
Chibani, Wael, Xinguo Ren, Matthias Scheffler and Patrick Rinke: Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept.
Journal Article
Matthias Scheffler, , , , , , Alexandre Tkatchenko, , , , , , , and : , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , Reproducibility in density functional theory calculations of solids.
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Scheffler, Matthias and : Obituary: Walter Kohn (1923–2016).
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Scheffler, Matthias and : Zum Gedenken an Walter Kohn.
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Matthias Scheffler: , , and Obituary for Walter Kohn (1923–2016).
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Zhang, Igor Ying, Patrick Rinke, and Matthias Scheffler: Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation.
Journal Article
Zhang, Igor Ying, Patrick Rinke and Matthias Scheffler: Wave-function inspired density functional applied to the H2/H2+ challenge.
2015
Journal Article
Ghiringhelli, Luca M., , Sergey V. Levchenko, and Matthias Scheffler: Big Data of Materials science: Critical Role of the Descriptor.
Journal Article
Angel Rubio, Matthias Scheffler and Patrick Rinke: , , , , Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation.
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Matthias Scheffler and Karsten Reuter: , Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO.
Journal Article
Hofmann, Oliver T., Patrick Rinke, Matthias Scheffler and : Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE.
Journal Article
Ihrig, Arvid, Jürgen Wieferink, Igor Ying Zhang, Matti Ropo, Xinguo Ren, Patrick Rinke, Matthias Scheffler and Volker Blum: Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory.
Journal Article
Knuth, Franz, Christian Carbogno, Viktor Atalla, Volker Blum and Matthias Scheffler: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.
Journal Article
Levchenko, Sergey V., , Jürgen Wieferink, Patrick Rinke, , Matthias Scheffler and : Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework.
Journal Article
Nemec, Lydia, Florian Lazarevic, Patrick Rinke, Matthias Scheffler and Volker Blum: Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)−3C−SiC(1¯1¯1¯) reconstruction.