Publications of Matthias Scheffler

Journal Article (566)

Journal Article
Foppa, L.; Ghiringhelli, L. M.; Girgsdies, F.; Hashagen, M.; Kube, P.; Hävecker, M.; Carey, S.; Tarasov, A.; Kraus, P.; Rosowski, F. et al.; Schlögl, R.; Trunschke, A.; Scheffler, M.: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 46 (11) (2021)
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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.; Mohamed, F. R.; Oses, C.; Pizzi, G.; Rignanese, G.-M.; Scheidgen, M.; Talirz, L.; Toher, C.; Winston, D.; Aversa, R.; Choudhary, K.; Colinet, P.; Curtarolo, S.; Di Stefano, D.; Draxl, C.; Er, S.; Esters, M.; Fornari, M.; Giantomassi, M.; Govoni, M.; Hautier, G.; Hegde, V.; Horton, M. K.; Huck, P.; Huhs, G.; Hummelshøj, J.; Kariryaa, A.; Kozinsky, B.; Kumbhar, S.; Liu, M.; Marzari, N.; Morris, A. J.; Mostofi, A. A.; Persson, K. A.; Petretto, G.; Purcell, T.; Ricci, F.; Rose, F.; Scheffler, M.; Speckhard, D.; Uhrin, M.; Vaitkus, A.; Villars, P.; Waroquiers, D.; Wolverton, C.; Wu, M.; Yang, X.: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021)
Journal Article
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)
Journal Article
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)
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Trunschke, A.; Bellini, G.; Boniface, M.; Carey, S.; Dong, J.; Erdem, E.; Foppa, L.; Frandsen, W.; Geske, M.; Ghiringhelli, L. M. et al.; Girgsdies, F.; Hanna, R.; Hashagen, M.; Hävecker, M.; Huff, G.; Knop-Gericke, A.; Koch, G.; Kraus, P.; Kröhnert, J.; Kube, P.; Lohr , S.; Lunkenbein, T.; Masliuk, L.; d’Alnoncourt, R. N.; Omojola, T.; Pratsch, C.; Richter, S.; Rohner, C.; Rosowski, F.; Rüther, F.; Scheffler, M.; Schlögl, R.; Tarasov, A.; Timpe, O.; Trunschke, P.; Wang, Y.; Wrabetz, S.: Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63 (19-20), pp. 1683 - 1699 (2020)
Journal Article
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)
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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)
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Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020)
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Zacharias, M.; Scheffler, M.; Carbogno, C.: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020)
Journal Article
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)
Journal Article
Trunschke, A.; Draxl, C.; Schlögl, R.; Scheffler, M.: Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 2019, 11659628 (2020)
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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)
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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, 033153 (2019)
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Sutton, C. A.; Ghiringhelli, L. M.; Yamamoto, T.; Lysogorskiy, Y.; Blumenthal, L.; Hammerschmidt, T.; Golebiowski, J. R.; Liu, X.-Y.; Ziletti, A.; Scheffler, M.: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019)
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Zhou, Y.; Scheffler, M.; Ghiringhelli, L. M.: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019)
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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)
Journal Article
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)
Journal Article
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)
Journal Article
Draxl, C.; Scheffler, M.: The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. JPhys Materials 2 (3), 036001 (2019)
Journal Article
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)
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