Publications of Matthias Scheffler

Journal Article (7)

2019
Journal Article
Lenz, M.-O.; Purcell, T.; Hicks, D.; Curtarolo, S.; Scheffler, M.; Carbogno, C.: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019)
Journal Article
Shang, H.; Argondizzo, A.; Tan, S.; Zhao, J.; Rinke, P.; Carbogno, C.; Scheffler, M.; Petek, H.: 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)
Journal Article
Shen, T.; Zhu, Z.; Zhang, I. Y.; Scheffler, M.: 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), pp. 4721 - 4734 (2019)
Journal Article
Sutton, C. A.; Ghiringhelli, L. M.; Yamamoto, T.; Lysogorskiy, Y.; Blumenthal, L.; Hammerschmidt, T.; Golebiowski, J. R.; Liu, X.-Y.; Ziletti, A.; Scheffler, M.: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019)
Journal Article
Zhou, Y.; Scheffler, M.; Ghiringhelli, L. M.: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019)
2017
Journal Article
Ghiringhelli, L. M.; Carbogno, C.; Levchenko, S. V.; Mohamed, F. R.; Huhs, G.; Lüders, M.; Oliveira, M.; Scheffler, M.: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017)
Journal Article
Simon, U.; Alarcón Villaseca, S.; Shang, H.; Levchenko, S. V.; Arndt, S.; Epping, J. D.; Görke, O.; Scheffler, M.; Schomäcker, R.; Tol, J. v. et al.; Ozarowski, A.; Dinse, K.-P.: Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling. ChemCatChem 9 (18), pp. 3597 - 3610 (2017)

Talk (7)

2019
Talk
Scheffler, M.: Thermal and Electrical Conductivity to All Orders in Electron-Phonon and Phonon-Phonon Coupling. 24th ETSF Workshop on Electronic Excitations, Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays, Jena, Germany (2019)
Talk
Scheffler, M.: When the New Science Is in the Outliers. Materials Research Meeting 2019, Yokohama, Japan (2019)
Talk
Scheffler, M.: Subgroup Discovery and Multi-Task SISSO for Novel Materials Discovery. Inaugural Symposium for Computational Materials Program of Excellence, Moscow, Russia (2019)
Talk
Scheffler, M.: Welcome and Introduction Materials Science Quo Vadis. BIG DATA SUMMER – A summer school of the BiGmax Network, Platja d’Aro, Spain (2019)
Talk
Scheffler, M.: Big Data and Artificial Intelligence in Materials Science: Building Maps of Materials Properties. Workshop, Korea Institute for Science and Technology (KIST), Seoul, Korea (2019)
Talk
Scheffler, M.: Finding Statistically Exceptional Materials by Artificial Intelligence. The 5th International Conference on Molecular Simulation (ICMS), Jeju, Korea (2019)
Talk
Scheffler, M.: Fourth Paradigm of Materials Science: Novel Research Routes by Artificial Intelligence. Colloquium, Paul Scherrer Institute (PSI), Villigen, Switzerland (2019)

Thesis - PhD (1)

2017
Thesis - PhD
Ihrig, A.: Lower-scaling advanced correlation methods with local Resolution of Identity strategies: A large-scale parallel and in-memory Laplace-Transformed MP2 for both molecular and periodic systems. Dissertation, Freie Universität, Berlin (2017)
Go to Editor View