Publications of Matthias Scheffler
All genres
Journal Article (591)
Journal Article
20 (3), 033023 (2018)
First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics
Journal Article
Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften. Jahrbuch / Max-Planck-Gesellschaft, 12090594 (2018)
Journal Article
3, 46 (2017)
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials
Journal Article
9 (18), pp. 3597 - 3610 (2017)
Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling. ChemCatChem
Journal Article
548 (7669), p. 523 - 523 (2017)
Computational materials: Open data settled in materials theory. Nature
Journal Article
118 (23), 236401 (2017)
Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Physical Review Letters
Journal Article
215, pp. 26 - 46 (2017)
Lattice dynamics calculations based on density-functional perturbation theory in real space. Computer Physics Communications
Journal Article
118 (17), 175901 (2017)
Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids. Physical Review Letters
Journal Article
19 (2), 023017 (2017)
Learning physical descriptors for materials science by compressed sensing. New Journal of Physics
Journal Article
114 (11), pp. 2801 - 2806 (2017)
Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the USA
Journal Article
19 (1), 013031 (2017)
Uncovering structure-property relationships of materials by subgroup discovery. New Journal of Physics
Journal Article
4 (4), 40 (2016)
Obituary for Walter Kohn (1923–2016). Computation
Journal Article
117 (13), 133002 (2016)
Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Physical Review Letters
Journal Article
94 (3), 035140 (2016)
Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Physical Review B
Journal Article
18 (7), 073026 (2016)
Wave-function inspired density functional applied to the H2/H2+ challenge. New Journal of Physics
Journal Article
15 (7), p. 704 - 704 (2016)
Obituary: Walter Kohn (1923–2016). Nature Materials
Journal Article
15 (7), p. 58 - 58 (2016)
Zum Gedenken an Walter Kohn. Physik Journal
Journal Article
93 (16), 165106 (2016)
Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept. Physical Review B
Journal Article
351 (6280), pp. 1415 - 1423 (2016)
Reproducibility in density functional theory calculations of solids. Science
Journal Article
93 (7), 075153 (2016)
Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization. Physical Review B