Publications of Matthias Scheffler

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).

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

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

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

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

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

Shang, H., A. Argondizzo, S. Tan, J. Zhao, P. Rinke, C. Carbogno, M. Scheffler and H. Petek: 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., T. Purcell, D. Hicks, S. Curtarolo, M. Scheffler and C. Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019).

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

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

Shen, T., Z. Zhu, I.Y. Zhang and M. Scheffler: 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), 4721–4734 (2019).

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 and 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).

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

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

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

Wang, H., S.V. Levchenko, T. Schultz, N. Koch, M. Scheffler and M. Rossi: 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., E. Ahmetcik, C. Carbogno, M. Scheffler and L.M. Ghiringhelli: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials 2 (2), 024002 (2019).