Publications of Matthias Scheffler

Journal Article (590)

2022
Journal Article
Scheffler, Matthias, Martin Aeschlimann, Martin Albrecht, Tristan Bereau, Hans-Joachim Bungartz, Claudia Felser, Mark Greiner, Axel Groß, Christoph T. Koch, Kurt Kremer, Wolfgang E. Nagel, Markus Scheidgen, Christof Wöll and Claudia Draxl: FAIR data enabling new horizons for materials research.
MPG.PuRe
DOI
Journal Article
Zhou, Yuanyuan, Chunye Zhu, Matthias Scheffler and Luca M. Ghiringhelli: Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100).
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2021
Journal Article
Andersen, Casper W., Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Roberto Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu and Xiaoyu Yang: OPTIMADE, an API for exchanging materials data.
MPG.PuRe
DOI
publisher-version
Journal Article
Foppa, Lucas, Luca M. Ghiringhelli, Frank Girgsdies, Maike Hashagen, Pierre Kube, Michael Hävecker, Spencer Carey, Andrey Tarasov, Peter Kraus, Frank Rosowski, Robert Schlögl, Annette Trunschke and Matthias Scheffler: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence.
MPG.PuRe
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Journal Article
Kokott, Sebastian, Iker Hurtado, Christian Vorwerk, Claudia Draxl, Volker Blum and Matthias Scheffler: GIMS: Graphical Interface for Materials Simulations.
MPG.PuRe
DOI
publisher-version
Journal Article
Ren, Xinguo, Florian Merz, Hong Jiang, Yi Yao, Markus Rampp, Hermann Lederer, Volker Blum and Matthias Scheffler: All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks.
MPG.PuRe
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Journal Article
Schmidt-Mende, Lukas, Vladimir Dyakonov, Selina Olthof, Feray Ünlü, Khan Moritz Trong Lê, Sanjay Mathur, Andrei D. Karabanov, Doru C. Lupascu, Laura M. Herz, Alexander Hinderhofer, Frank Schreiber, Alexey Chernikov, David A. Egger, Oleksandra Shargaieva, Caterina Cocchi, Eva Unger, Michael Saliba, Mahdi Malekshahi Byranvand, Martin Kroll, Frederik Nehm, Karl Leo, Alex Redinger, Julian Höcker, Thomas Kirchartz, Jonathan Warby, Emilio Gutierrez-Partida, Dieter Neher, Martin Stolterfoht, Uli Würfel, Moritz Unmüssig, Jan Herterich, Clemens Baretzky, John Mohanraj, Mukundan Thelakkat, Clément Maheu, Wolfram Jaegermann, Thomas Mayer, Janek Rieger, Thomas Fauster, Daniel Niesner, Fengjiu Yang, Steve Albrecht, Thomas Riedl, Azhar Fakharuddin, Maria Vasilopoulou, Yana Vaynzof, Davide Moia, Joachim Maier, Marius Franckevičius, Vidmantas Gulbinas, Ross A. Kerner, Lianfeng Zhao, Barry P. Rand, Nadja Glück, Thomas Bein, Fabio Matteocci, Luigi Angelo Castriotta, Aldo Di Carlo, Matthias Scheffler and Claudia Draxl: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices.
MPG.PuRe
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2020
Journal Article
Cao, Guohua, Runhai Ouyang, Luca M. Ghiringhelli, Matthias Scheffler, Huijun Liu, Christian Carbogno and Zhenyu Zhang: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites.
MPG.PuRe
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Journal Article
Janke, Svenja Maria, Mariana Rossi, Sergey V. Levchenko, Sebastian Kokott, Matthias Scheffler and Volker Blum: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory.
MPG.PuRe
DOI
Full
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Journal Article
Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: Anharmonicity measure for materials.
MPG.PuRe
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Journal Article
Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: FHI-vibes: Ab Initio Vibrational Simulations.
MPG.PuRe
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Journal Article
Sutton, Christopher A., Mario Boley, Luca M. Ghiringhelli, Matthias Rupp, Jilles Vreeken and Matthias Scheffler: Identifying domains of applicability of machine learning models for materials science.
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Journal Article
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Journal Article
MPG.PuRe
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 (InxGa1−x)2O3: Impact of the cation coordination.
MPG.PuRe
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Journal Article
Zacharias, Marios, Matthias Scheffler and Christian Carbogno: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures.
MPG.PuRe
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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.
MPG.PuRe
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pre-print
Journal Article
Andersen, Mie, Sergey V. Levchenko, Matthias Scheffler and Karsten Reuter: Beyond Scaling Relations for the Description of Catalytic Materials.
MPG.PuRe
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pre-print
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.
MPG.PuRe
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Journal Article
Draxl, Claudia and Matthias Scheffler: The NOMAD Laboratory: From Data Sharing to Artificial Intelligence.
MPG.PuRe
DOI
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