Publications of Matthias Scheffler

Goldsmith, B.; Florian, J.; Liu, J.-X.; Grüne, P.; Lyon, J. T.; Rayner, D. M.; Fielicke, A.; Scheffler, M.; Ghiringhelli, L. M.: Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Physical Review Materials 3 (1), 016002 (2019)

Oses, C.; Gossett, E.; Hicks, D.; Rose, F.; Mehl, M. J.; Perim, E.; Takeuchi, I.; Sanvito, S.; Scheffler, M.; Lederer, Y. et al.; Levy, O.; Toher, C.; Curtarolo, S.: AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. Journal of Chemical Information and Modeling 58 (12), pp. 2477 - 2490 (2018)

Draxl, C.; Scheffler, M.: NOMAD: The FAIR concept for big data-driven materials science. MRS Bulletin 43 (9), pp. 676 - 682 (2018)

Ouyang, R.; Curtarolo, S.; Ahmetcik, E.; Scheffler, M.; Ghiringhelli, L. M.: SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates. Physical Review Materials 2 (08), 083802 (2018)

Shang, H.; Raimbault, N.; Rinke, P.; Scheffler, M.; Rossi, M.; Carbogno, C.: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 20 (7), 073040 (2018)

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

Zhang, G.-X.; Reilly, A.; Tkatchenko, A.; Scheffler, M.: Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New Journal of Physics 20 (6), 063020 (2018)

Rasim, K.; Ramlau, R.; Leithe-Jasper, A.; Mori, T.; Burkhardt, U.; Borrmann, H.; Schnelle, W.; Carbogno, C.; Scheffler, M.; Grin, Y.: Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie International Edition 57 (21), pp. 6130 - 6135 (2018)

Rasim, K.; Ramlau, R.; Leithe-Jasper, A.; Mori, T.; Burkhardt, U.; Borrmann, H.; Schnelle, W.; Carbogno, C.; Scheffler, M.; Grin, Y.: Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie 130 (21), pp. 6238 - 6243 (2018)

Kokott, S.; Levchenko, S. V.; Rinke, P.; Scheffler, M.: First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics 20 (3), 033023 (2018)

Scheffler, M.; Draxl, C.: Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften. Jahrbuch / Max-Planck-Gesellschaft, 12090594 (2018)

Ghiringhelli, L. M.; Carbogno, C.; Levchenko, S. V.; Mohamed, F. R.; Huhs, G.; Lüders, M.; Oliveira, M.; Scheffler, M.: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017)

Simon, U.; Alarcón Villaseca, S.; Shang, H.; Levchenko, S. V.; Arndt, S.; Epping, J. D.; Görke, O.; Scheffler, M.; Schomäcker, R.; Tol, J. v. et al.; Ozarowski, A.; Dinse, K.-P.: Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling. ChemCatChem 9 (18), pp. 3597 - 3610 (2017)

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

Bhattacharya, A.; Carbogno, C.; Böhme, B.; Baitinger, M.; Grin, J.; Scheffler, M.: Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Physical Review Letters 118 (23), 236401 (2017)

Shang, H.; Carbogno, C.; Rinke, P.; Scheffler, M.: Lattice dynamics calculations based on density-functional perturbation theory in real space. Computer Physics Communications 215, pp. 26 - 46 (2017)

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

Ghiringhelli, L. M.; Vybiral, J.; Ahmetcik, E.; Ouyang, R.; Levchenko, S. V.; Draxl, C.; Scheffler, M.: Learning physical descriptors for materials science by compressed sensing. New Journal of Physics 19 (2), 023017 (2017)

Perdew, J. P.; Yang, W.; Burke, K.; Yang, Z.; Gross,, E. K. U.; Scheffler, M.; Scuseria, G. E.; Henderson, T. M.; Zhang, I. Y.; Ruzsinszky, A. et al.; Peng, H.; Sun, J.; Trushin, E.; Görling, A.: Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the USA 114 (11), pp. 2801 - 2806 (2017)

Goldsmith, B.; Boley, M.; Vreeken, J.; Scheffler, M.; Ghiringhelli, L. M.: Uncovering structure-property relationships of materials by subgroup discovery. New Journal of Physics 19 (1), 013031 (2017)