Publikationen von Matthias Scheffler

Scheffler, M., M. Aeschlimann, M. Albrecht, T. Bereau, H.-J. Bungartz, C. Felser, M. Greiner, A. Groß, C.T. Koch, K. Kremer, W.E. Nagel, M. Scheidgen, C. Wöll und C. Draxl: FAIR data enabling new horizons for materials research. Nature 604 (7907), 635–642 (2022).

Zhou, Y., C. Zhu, M. Scheffler und L.M. Ghiringhelli: Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100). Physical Review Letters 128 (24), 246101 (2022).

Andersen, C.W., R. Armiento, E. Blokhin, G.J. Conduit, S. Dwaraknath, M.L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F.R. Mohamed, C. Oses, G. Pizzi, G.-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M.K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A.J. Morris, A.A. Mostofi, K.A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu und X. Yang: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021).

Foppa, L., L.M. Ghiringhelli, F. Girgsdies, M. Hashagen, P. Kube, M. Hävecker, S. Carey, A. Tarasov, P. Kraus, F. Rosowski, R. Schlögl, A. Trunschke und M. Scheffler: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 46 (11), 1016–1026 (2021).

Kokott, S., I. Hurtado, C. Vorwerk, C. Draxl, V. Blum und M. Scheffler: GIMS: Graphical Interface for Materials Simulations. The Journal of Open Source Software 6 (57), 2767 (2021).

Ren, X., F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum und M. Scheffler: All-electron periodic G₀W₀ implementation with numerical atomic orbital basis functions: Algorithm and benchmarks. Physical Review Materials 5 (1), 013807 (2021).

Schmidt-Mende, L., V. Dyakonov, S. Olthof, F. Ünlü, K.M.T. Lê, S. Mathur, A.D. Karabanov, D.C. Lupascu, L.M. Herz, A. Hinderhofer, F. Schreiber, A. Chernikov, D.A. Egger, O. Shargaieva, C. Cocchi, E. Unger, M. Saliba, M.M. Byranvand, M. Kroll, F. Nehm, K. Leo, A. Redinger, J. Höcker, T. Kirchartz, J. Warby, E. Gutierrez-Partida, D. Neher, M. Stolterfoht, U. Würfel, M. Unmüssig, J. Herterich, C. Baretzky, J. Mohanraj, M. Thelakkat, C. Maheu, W. Jaegermann, T. Mayer, J. Rieger, T. Fauster, D. Niesner, F. Yang, S. Albrecht, T. Riedl, A. Fakharuddin, M. Vasilopoulou, Y. Vaynzof, D. Moia, J. Maier, M. Franckevičius, V. Gulbinas, R.A. Kerner, L. Zhao, B.P. Rand, N. Glück, T. Bein, F. Matteocci, L.A. Castriotta, A.D. Carlo, M. Scheffler und C. Draxl: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials 9 (10), 109202 (2021).

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

Janke, S.M., M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler und V. Blum: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 2 (3), 035002 (2020).

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

Knoop, F., T. Purcell, M. Scheffler und C. Carbogno: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020).

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

Trunschke, A., G. Bellini, M. Boniface, S. Carey, J. Dong, E. Erdem, L. Foppa, W. Frandsen, M. Geske, L.M. Ghiringhelli, F. Girgsdies, R. Hanna, M. Hashagen, M. Hävecker, G. Huff, A. Knop-Gericke, G. Koch, P. Kraus, J. Kröhnert, P. Kube, S. Lohr, T. Lunkenbein, L. Masliuk, R. Naumann d’Alnoncourt, T. Omojola, C. Pratsch, S. Richter, C. Rohner, F. Rosowski, F. Rüther, M. Scheffler, R. Schlögl, A. Tarasov, D. Teschner, O. Timpe, P. Trunschke, Y. Wang und S. Wrabetz: Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63 (19-20), 1683–1699 (2020).

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

Wouters, C., C.A. Sutton, L.M. Ghiringhelli, T. Markut, R. Schewski, A. Hassa, H. Von Wenckstern, M. Grundmann, M. Scheffler und M. Albrecht: Investigating the ranges of (meta)stable phase formation in (In_xGa_1−x)₂O₃: Impact of the cation coordination. Physical Review Materials 4 (12), 125001 (2020).

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

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

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

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

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