Publications of Matthias Scheffler

Ziletti, A., D. Kumar, M. Scheffler and L.M. Ghiringhelli: Insightful classification of crystal structures using deep learning. Nature Communications 9, 2775 (2018).

Bhattacharya, A., 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).

Carbogno, C., R. Ramprasad and M. Scheffler: Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids. Physical Review Letters 118 (17), 175901 (2017).

Draxl, C., F. Illas and M. Scheffler: Computational materials: Open data settled in materials theory. Nature 548 (7669), 523–523 (2017).

Ghiringhelli, L.M., 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).

Ghiringhelli, L.M., 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).

Goldsmith, B., 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).

Perdew, J.P., 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).

Shang, H., 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).

Simon, U., 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).

Atalla, V., 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).

Casadei, M., 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).

Chibani, W., 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).

Lejaeghere, K., 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).

Scheffler, M. and D. Hoffmann: Obituary: Walter Kohn (1923–2016). Nature Materials 15 (7), 704–704 (2016).

Scheffler, M. and D. Hoffmann: Zum Gedenken an Walter Kohn. Physik Journal 15 (7), 58–58 (2016).

Schwarz, K., L.J. Sham, A.E. Mattsson and M. Scheffler: Obituary for Walter Kohn (1923–2016). Computation 4 (4), 40 (2016).

Zhang, I.Y., 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).

Zhang, I.Y., P. Rinke and M. Scheffler: Wave-function inspired density functional applied to the H₂/H₂⁺ challenge. New Journal of Physics 18 (7), 073026 (2016).

Ghiringhelli, L.M., J. Vybiral, S.V. Levchenko, C. Draxl and M. Scheffler: Big Data of Materials science: Critical Role of the Descriptor. Physical Review Letters 114 (10), 105503 (2015).