Publications of Matthias Scheffler

Journal Article (11)

2022
Journal Article
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).
Journal Article
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).
2021
Journal Article
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).
2020
Journal Article
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).
Journal Article
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).
Journal Article
Trunschke, A., C. Draxl, R. Schlögl and M. Scheffler: Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 2019, 11659628 (2020).
2019
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
Sutton, C.A., L.M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, L. Blumenthal, T. Hammerschmidt, J.R. Golebiowski, X.-Y. Liu, A. Ziletti and M. Scheffler: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019).
Journal Article
Zhou, Y., M. Scheffler and L.M. Ghiringhelli: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019).

Book Chapter (1)

2020
Book Chapter
Bungartz, H.-J., C. Carbogno, M. Galgon, T. Huckle, S. Köcher, H.-H. Kowalski, P. Kus, B. Lang, H. Lederer, V. Manin, A. Marek, K. Reuter, M. Rippl, M. Scheffler and C. Scheurer: ELPA: A parallel solver for the generalized eigenvalue problem. In: Parallel Computing: Technology Trends. (Advances in Parallel Computing). IOS Press, Amsterdam, 647–668 (2020).

Talk (5)

Working Paper (2)

2019
Working Paper
Kloppenburg, J., L. Nemec, B. Lange, M. Scheffler and V. Blum: The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search., in press.
Working Paper
Mazheika, A., Y. Wang, R. Valero, L.M. Ghiringhelli, F. Vines, F. Illas, S.V. Levchenko and M. Scheffler: Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces., in press.
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