Publications of Matthias Scheffler

Sbailò, L., Á. Fekete, L.M. Ghiringhelli and M. Scheffler: The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials 8, 250 (2022).

Regler, B., M. Scheffler and L.M. Ghiringhelli: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), 1815–1864 (2022).

Kulik, H.J., T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A.P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K.T. Schütt, J. Westermayr, M. Gastegger, R.J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P.V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger and L.M. Ghiringhelli: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022).

Foppa, L., T. Purcell, S.V. Levchenko, M. Scheffler and L.M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022).

Moerman, E., F. Hummel, A. Grüneis, A. Irmler and M. Scheffler: Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions. The Journal of Open Source Software 7 (4), 4040 (2022).

Zhou, Y., C. Zhu, M. Scheffler and 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).

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 and C. Draxl: FAIR data enabling new horizons for materials research. Nature 604 (7907), 635–642 (2022).

Carbogno, C., K.S. Thygesen, B. Bieniek, C. Draxl, L.M. Ghiringhelli, A. Gulans, O.T. Hofmann, K.W. Jacobsen, S. Lubeck, J.J. Mortensen, M. Strange, E. Wruss and M. Scheffler: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022).

Purcell, T., M. Scheffler, C. Carbogno and L.M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022).

Foppa, L., C.A. Sutton, L.M. Ghiringhelli, S. De, P. Löser, S.A. Schunk, A. Schäfer and M. Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 12 (4), 2233–2232 (2022).

Mazheika, A., Y. Wang, R. Valero, F. Viñes, F. Illas, L.M. Ghiringhelli, S.V. Levchenko and M. Scheffler: Artificial-intelligence-driven discovery of catalyst genes with application to CO₂ activation on semiconductor oxides. Nature Communications 13, 419 (2022).

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 and M. Scheffler: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 46 (11), 1016–1026 (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 and C. Draxl: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials 9 (10), 109202 (2021).

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 and X. Yang: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021).

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

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

Wouters, C., C.A. Sutton, L.M. Ghiringhelli, T. Markut, R. Schewski, A. Hassa, H. Von Wenckstern, M. Grundmann, M. Scheffler and 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).

Knoop, F., T. Purcell, M. Scheffler and C. Carbogno: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (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 and S. Wrabetz: Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63 (19-20), 1683–1699 (2020).

Janke, S.M., M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler and 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).