Publications of Matthias Scheffler

Journal Article (591)

2018
Journal Article
S. Kokott, S.V. Levchenko, P. Rinke and M. Scheffler: First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics 20 (3), 033023 (2018).
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Journal Article
M. Scheffler and C. Draxl: Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften. Jahrbuch / Max-Planck-Gesellschaft 12090594 (2018).
MPG.PuRe
2017
Journal Article
L.M. Ghiringhelli, C. Carbogno, S.V. Levchenko, F.R. Mohamed, G. Huhs, M. Lüders, M. Oliveira and M. Scheffler: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017).
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Journal Article
U. Simon, S. Alarcón Villaseca, H. Shang, S.V. Levchenko, S. Arndt, J.D. Epping, O. Görke, M. Scheffler, R. Schomäcker, J.van Tol, A. Ozarowski and K.-P. Dinse: Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling. ChemCatChem 9 (18), 3597–3610 (2017).
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Journal Article
C. Draxl, F. Illas and M. Scheffler: Computational materials: Open data settled in materials theory. Nature 548 (7669), 523–523 (2017).
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Journal Article
A. Bhattacharya, C. Carbogno, B. Böhme, M. Baitinger, J. Grin and M. Scheffler: Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Physical Review Letters 118 (23), 236401 (2017).
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Journal Article
H. Shang, C. Carbogno, P. Rinke and M. Scheffler: Lattice dynamics calculations based on density-functional perturbation theory in real space. Computer Physics Communications 215, 26–46 (2017).
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Journal Article
C. Carbogno, R. Ramprasad and M. Scheffler: Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids. Physical Review Letters 118 (17), 175901 (2017).
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Journal Article
L.M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S.V. Levchenko, C. Draxl and M. Scheffler: Learning physical descriptors for materials science by compressed sensing. New Journal of Physics 19 (2), 023017 (2017).
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Journal Article
J.P. Perdew, W. Yang, K. Burke, Z. Yang, E.K.U. Gross, M. Scheffler, G.E. Scuseria, T.M. Henderson, I.Y. Zhang, A. Ruzsinszky, H. Peng, J. Sun, E. Trushin and A. Görling: Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the USA 114 (11), 2801–2806 (2017).
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pre-print
Journal Article
B. Goldsmith, M. Boley, J. Vreeken, M. Scheffler and L.M. Ghiringhelli: Uncovering structure-property relationships of materials by subgroup discovery. New Journal of Physics 19 (1), 013031 (2017).
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supplementary-material
2016
Journal Article
K. Schwarz, L.J. Sham, A.E. Mattsson and M. Scheffler: Obituary for Walter Kohn (1923–2016). Computation 4 (4), 40 (2016).
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Journal Article
I.Y. Zhang, P. Rinke, J.P. Perdew and M. Scheffler: Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Physical Review Letters 117 (13), 133002 (2016).
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Journal Article
V. Atalla, I.Y. Zhang, O.T. Hofmann, X. Ren, P. Rinke and M. Scheffler: 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 94 (3), 035140 (2016).
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Journal Article
I.Y. Zhang, P. Rinke and M. Scheffler: Wave-function inspired density functional applied to the H2/H2+ challenge. New Journal of Physics 18 (7), 073026 (2016).
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Journal Article
M. Scheffler and D. Hoffmann: Obituary: Walter Kohn (1923–2016). Nature Materials 15 (7), 704–704 (2016).
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Journal Article
M. Scheffler and D. Hoffmann: Zum Gedenken an Walter Kohn. Physik Journal 15 (7), 58–58 (2016).
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Journal Article
W. Chibani, X. Ren, M. Scheffler and P. Rinke: Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept. Physical Review B 93 (16), 165106 (2016).
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Journal Article
K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A.D. Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iuşan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang and S. Cottenier: Reproducibility in density functional theory calculations of solids. Science 351 (6280), 1415–1423 (2016).
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Journal Article
M. Casadei, X. Ren, P. Rinke, A. Rubio and M. Scheffler: Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization. Physical Review B 93 (7), 075153 (2016).
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