Publications of Matthias Scheffler
All genres
Journal Article (590)
2019
Journal Article
Goldsmith, B., , , P. Grüne, J.T. Lyon, , A. Fielicke, M. Scheffler and L.M. Ghiringhelli: Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Physical Review Materials 3 (1), 016002 (2019).
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H.-H. Kowalski, C. Carbogno, , K. Reuter, M. Scheffler and : Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, 167–177 (2019).
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Lenz, M.-O., T. Purcell, , , M. Scheffler and C. Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019).
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Levchenko, S.V. and M. Scheffler: Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Computer Physics Communications 237, 42–46 (2019).
Journal Article
Ouyang, R., E. Ahmetcik, C. Carbogno, M. Scheffler and L.M. Ghiringhelli: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials 2 (2), 024002 (2019).
Journal Article
S.V. Levchenko, , , , , , , , M. Scheffler, and : Step-flow growth in homoepitaxy of β-Ga2O3 (100)-The influence of the miscut direction and faceting. APL Materials 7 (2), 022515 (2019).
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Shang, H., , , , , C. Carbogno, M. Scheffler and : 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., , 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, , , , , , X. 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
Wang, H., S.V. Levchenko, , , M. Scheffler and M. Rossi: Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111). Advanced Electronic Materials 5 (5), 1800891 (2019).
Journal Article
Zhang, I.Y., , , S.V. Levchenko, L.M. Ghiringhelli and M. 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. New Journal of Physics 21 (1), 013025 (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).
2018
Journal Article
Draxl, C. and M. Scheffler: NOMAD: The FAIR concept for big data-driven materials science. MRS Bulletin 43 (9), 676–682 (2018).
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Kokott, S., S.V. Levchenko, and M. Scheffler: First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics 20 (3), 033023 (2018).
Journal Article
M. Scheffler, , , and S. Curtarolo: AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. Journal of Chemical Information and Modeling 58 (12), 2477–2490 (2018).
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Ouyang, R., S. Curtarolo, E. Ahmetcik, M. Scheffler and L.M. Ghiringhelli: SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates. Physical Review Materials 2 (08), 083802 (2018).
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Rasim, K., , , , , , , C. Carbogno, M. Scheffler and : Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie International Edition 57 (21), 6130–6135 (2018).
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Scheffler, M. and C. Draxl: Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften. Jahrbuch / Max-Planck-Gesellschaft 12090594 (2018).
Journal Article
Shang, H., N. Raimbault, , M. Scheffler, M. Rossi and C. Carbogno: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 20 (7), 073040 (2018).
Journal Article
Zhang, G.-X., A. Reilly, A. Tkatchenko and M. Scheffler: Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New Journal of Physics 20 (6), 063020 (2018).