Publications of Matthias Scheffler

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).

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).

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).

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).

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).

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

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).

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).

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).

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).

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).

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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.

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.