Publications of Matthias Scheffler

Journal Article

Trunschke, Annette, Giulia Bellini, Maxime Boniface, Spencer Carey, Jinhu Dong, Ezgi Erdem, Lucas Foppa, Wiebke Frandsen, Michael Geske, Luca M. Ghiringhelli, Frank Girgsdies, Rania Hanna, Maike Hashagen, Michael Hävecker, Gregory Huff, Axel Knop-Gericke, Gregor Koch, Peter Kraus, Jutta Kröhnert, Pierre Kube, Stephen Lohr, Thomas Lunkenbein, Liudmyla Masliuk, Raoul Naumann d’Alnoncourt, Toyin Omojola, Christoph Pratsch, Sven Richter, Christian Rohner, Frank Rosowski, Frederik Rüther, Matthias Scheffler, Robert Schlögl, Andrey Tarasov, Detre Teschner, Olaf Timpe, Philipp Trunschke, Yuanqing Wang and Sabine Wrabetz: Towards Experimental Handbooks in Catalysis.

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Journal Article

Trunschke, Annette, Claudia Draxl, Robert Schlögl and Matthias Scheffler: Digitale Katalyse.

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Journal Article

Wouters, C., Christopher A. Sutton, Luca M. Ghiringhelli, T. Markut, R. Schewski, A. Hassa, H. Von Wenckstern, M. Grundmann, Matthias Scheffler and M. Albrecht: Investigating the ranges of (meta)stable phase formation in (In_xGa_1−x)₂O₃: Impact of the cation coordination.

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Journal Article

Zacharias, Marios, Matthias Scheffler and Christian Carbogno: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures.

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2019

Journal Article

Alvermann, Andreas, Achim Basermann, Hans-Joachim Bungartz, Christian Carbogno, Dominik Ernst, Holger Fehske, Yasunori Futamura, Martin Galgon, Georg Hager, Sarah Huber, Thomas Huckle, Akihiro Ida, Akira Imakura, Masatoshi Kawai, Simone Köcher, Moritz Kreutzer, Pavel Kus, Bruno Lang, Hermann Lederer, Valeriy Manin, Andreas Marek, Kengo Nakajima, Lydia Nemec, Karsten Reuter, Michael Rippl, Melven Röhrig-Zöllner, Tetsuya Sakurai, Matthias Scheffler, Christoph Scheurer, Faisal Shahzad, Danilo Simoes Brambila, Jonas Thies and Gerhard Wellein: Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects.

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Journal Article

Andersen, Mie, Sergey V. Levchenko, Matthias Scheffler and Karsten Reuter: Beyond Scaling Relations for the Description of Catalytic Materials.

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Journal Article

Bartel, Christopher J., Christopher A. Sutton, Bryan R. Goldsmith, Runhai Ouyang, Charles B. Musgrave, Luca M. Ghiringhelli and Matthias Scheffler: New tolerance factor to predict the stability of perovskite oxides and halides.

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Journal Article

Draxl, Claudia and Matthias Scheffler: The NOMAD Laboratory: From Data Sharing to Artificial Intelligence.

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Journal Article

Goldsmith, Bryan, Jacob Florian, Jin-Xun Liu, Philipp Grüne, Jonathan T. Lyon, David M. Rayner, André Fielicke, Matthias Scheffler and Luca M. Ghiringhelli: Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature.

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Journal Article

Kus, P., A. Marek, S.S. Köcher, Hagen-Henrik Kowalski, Christian Carbogno, Ch. Scheurer, Karsten Reuter, Matthias Scheffler and H. Lederer: Optimizations of the eigensolvers in the ELPA library.

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Journal Article

Lenz, Maja-Olivia, Thomas Purcell, David Hicks, Stefano Curtarolo, Matthias Scheffler and Christian Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science.

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Journal Article

Levchenko, Sergey V. and Matthias Scheffler: Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations.

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Journal Article

Ouyang, Runhai, Emre Ahmetcik, Christian Carbogno, Matthias Scheffler and Luca M. Ghiringhelli: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO.

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Journal Article

Schewski, R., K. Lion, A. Fiedler, C. Wouters, A. Popp, Sergey V. Levchenko, T. Schulz, M. Schmidbauer, S. Bin Anooz, R. Grüneberg, Z. Galazka, G. Wagner, K. Irmscher, Matthias Scheffler, C. Draxl and M. Albrecht: Step-flow growth in homoepitaxy of β-Ga₂O₃ (100)-The influence of the miscut direction and faceting.

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Journal Article

Shang, Honghui, Adam Argondizzo, Shijing Tan, Jin Zhao, Patrick Rinke, Christian Carbogno, Matthias Scheffler and Hrvoje Petek: Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO₂ by first-principles theory and two-photon photoemission.

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Journal Article

Shen, Tonghao, Zhenyu Zhu, Igor Ying Zhang and Matthias Scheffler: Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems.

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Journal Article

Sutton, Christopher A., Luca M. Ghiringhelli, Takenori Yamamoto, Yury Lysogorskiy, Lars Blumenthal, Thomas Hammerschmidt, Jacek R. Golebiowski, Xiangyue Liu, Angelo Ziletti and Matthias Scheffler: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition.

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supplementary-material

Journal Article

Wang, Haiyuan, Sergey V. Levchenko, Thorsten Schultz, Norbert Koch, Matthias Scheffler and Mariana Rossi: Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111).

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Journal Article

Zhang, Igor Ying, Andrew J. Logsdail, Xinguo Ren, Sergey V. Levchenko, Luca M. Ghiringhelli and Matthias Scheffler: Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations.

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