Publikationen von Matthias Scheffler

Zeitschriftenartikel (609)

41.
Zeitschriftenartikel
Foppa, L.; Ghiringhelli, L. M.; Girgsdies, F.; Hashagen, M.; Kube, P.; Hävecker, M.; Carey, S.; Tarasov, A.; Kraus, P.; Rosowski, F. et al.: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 46 (11), S. 1016 - 1026 (2021)
42.
Zeitschriftenartikel
Schmidt-Mende, L.; Dyakonov, V.; Olthof, S.; Ünlü, F.; Lê, K. M. T.; Mathur, S.; Karabanov, A. D.; Lupascu, D. C.; Herz, L. M.; Hinderhofer, A. et al.: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials 9 (10), 109202 (2021)
43.
Zeitschriftenartikel
Andersen, C. W.; Armiento, R.; Blokhin, E.; Conduit, G. J.; Dwaraknath, S.; Evans, M. L.; Fekete, Á.; Gopakumar, A.; Gražulis, S.; Merkys, A. et al.: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021)
44.
Zeitschriftenartikel
Ren, X.; Merz, F.; Jiang, H.; Yao, Y.; Rampp, M.; Lederer, H.; Blum, V.; Scheffler, M.: All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks. Physical Review Materials 5 (1), 013807 (2021)
45.
Zeitschriftenartikel
Kokott, S.; Hurtado, I.; Vorwerk, C.; Draxl, C.; Blum, V.; Scheffler, M.: GIMS: Graphical Interface for Materials Simulations. The Journal of Open Source Software 6 (57), 2767 (2021)
46.
Zeitschriftenartikel
Wouters, C.; Sutton, C. A.; Ghiringhelli, L. M.; Markut, T.; Schewski, R.; Hassa, A.; Von Wenckstern, H.; Grundmann, M.; Scheffler, M.; Albrecht, M.: Investigating the ranges of (meta)stable phase formation in (InxGa1−x)2O3: Impact of the cation coordination. Physical Review Materials 4 (12), 125001 (2020)
47.
Zeitschriftenartikel
Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020)
48.
Zeitschriftenartikel
Trunschke, A.; Bellini, G.; Boniface, M.; Carey, S.; Dong, J.; Erdem, E.; Foppa, L.; Frandsen, W.; Geske, M.; Ghiringhelli, L. M. et al.: Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63 (19-20), S. 1683 - 1699 (2020)
49.
Zeitschriftenartikel
Janke, S. M.; Rossi, M.; Levchenko, S. V.; Kokott, S.; Scheffler, M.; Blum, V.: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 2 (3), 035002 (2020)
50.
Zeitschriftenartikel
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)
51.
Zeitschriftenartikel
Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020)
52.
Zeitschriftenartikel
Zacharias, M.; Scheffler, M.; Carbogno, C.: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020)
53.
Zeitschriftenartikel
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)
54.
Zeitschriftenartikel
Trunschke, A.; Draxl, C.; Schlögl, R.; Scheffler, M.: Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 2019, 11659628 (2020)
55.
Zeitschriftenartikel
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)
56.
Zeitschriftenartikel
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)
57.
Zeitschriftenartikel
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)
58.
Zeitschriftenartikel
Zhou, Y.; Scheffler, M.; Ghiringhelli, L. M.: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019)
59.
Zeitschriftenartikel
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), S. 4721 - 4734 (2019)
60.
Zeitschriftenartikel
Alvermann, A.; Basermann, A.; Bungartz, H.-J.; Carbogno, C.; Ernst, D.; Fehske, H.; Futamura, Y.; Galgon, M.; Hager, G.; Huber, S. et al.: Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), S. 699 - 717 (2019)