Publications of Matthias Scheffler

Sutton, C. A.; Boley, M.; Ghiringhelli, L. M.; Rupp, M.; Vreeken, J.; Scheffler, M.: Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020)

Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020)

Zacharias, M.; Scheffler, M.; Carbogno, C.: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020)

Cao, G.; Ouyang, R.; Ghiringhelli, L. M.; Scheffler, M.; Liu, H.; Carbogno, C.; Zhang, Z.: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 4 (3), 034204 (2020)

Trunschke, A.; Draxl, C.; Schlögl, R.; Scheffler, M.: Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 2019, 11659628 (2020)

Shang, H.; Argondizzo, A.; Tan, S.; Zhao, J.; Rinke, P.; Carbogno, C.; Scheffler, M.; Petek, H.: Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO₂ by first-principles theory and two-photon photoemission. Physical Review Research 1 (3), 033153 (2019)

Lenz, M.-O.; Purcell, T.; Hicks, D.; Curtarolo, S.; Scheffler, M.; Carbogno, C.: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019)

Sutton, C. A.; Ghiringhelli, L. M.; Yamamoto, T.; Lysogorskiy, Y.; Blumenthal, L.; Hammerschmidt, T.; Golebiowski, J. R.; Liu, X.; Ziletti, A.; Scheffler, M.: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019)

Zhou, Y.; Scheffler, M.; Ghiringhelli, L. M.: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019)

Shen, T.; Zhu, Z.; Zhang, I. Y.; Scheffler, M.: Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems. Journal of Chemical Theory and Computation 15 (9), pp. 4721 - 4734 (2019)

Alvermann, A.; Basermann, A.; Bungartz, H.-J.; Carbogno, C.; Ernst, D.; Fehske, H.; Futamura, Y.; Galgon, M.; Hager, G.; Huber, S. et al.; Huckle, T.; Ida, A.; Imakura, A.; Kawai, M.; Köcher, S.; Kreutzer, M.; Kus, P.; Lang, B.; Lederer, H.; Manin, V.; Marek, A.; Nakajima, K.; Nemec, L.; Reuter, K.; Rippl, M.; Röhrig-Zöllner, M.; Sakurai, T.; Scheffler, M.; Scheurer, C.; Shahzad, F.; Simoes Brambila, D.; Thies, J.; Wellein, G.: Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), pp. 699 - 717 (2019)

Kus, P.; Marek, A.; Köcher, S. S.; Kowalski, H.-H.; Carbogno, C.; Scheurer, C.; Reuter, K.; Scheffler, M.; Lederer, H.: Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, pp. 167 - 177 (2019)

Draxl, C.; Scheffler, M.: The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. JPhys Materials 2 (3), 036001 (2019)

Levchenko, S. V.; Scheffler, M.: Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Computer Physics Communications 237, pp. 42 - 46 (2019)

Wang, H.; Levchenko, S. V.; Schultz, T.; Koch, N.; Scheffler, M.; Rossi, M.: Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111). Advanced Electronic Materials 5 (5), 1800891 (2019)

Ouyang, R.; Ahmetcik, E.; Carbogno, C.; Scheffler, M.; Ghiringhelli, L. M.: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials 2 (2), 024002 (2019)

Andersen, M.; Levchenko, S. V.; Scheffler, M.; Reuter, K.: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), pp. 2752 - 2759 (2019)

Bartel, C. J.; Sutton, C. A.; Goldsmith, B. R.; Ouyang, R.; Musgrave, C. B.; Ghiringhelli, L. M.; Scheffler, M.: New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances 5 (2), eaav0693 (2019)

Schewski, R.; Lion, K.; Fiedler, A.; Wouters, C.; Popp, A.; Levchenko, S. V.; Schulz, T.; Schmidbauer, M.; Bin Anooz, S.; Grüneberg, R. et al.; Galazka, Z.; Wagner, G.; Irmscher, K.; Scheffler, M.; Draxl, C.; Albrecht, M.: Step-flow growth in homoepitaxy of β-Ga₂O₃ (100)-The influence of the miscut direction and faceting. APL Materials 7 (2), 022515 (2019)

Zhang, I. Y.; Logsdail, A. J.; Ren, X.; Levchenko, S. V.; Ghiringhelli, L. M.; Scheffler, M.: Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New Journal of Physics 21 (1), 013025 (2019)