Publications of Matthias Scheffler
All genres
Journal Article (609)
2019
Journal Article
M.-O. Lenz, T. Purcell, , , M. Scheffler and C. Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019).
Journal Article
S.V. Levchenko 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
R. Ouyang, 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).
Journal Article
H. Shang, , , , , 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
T. Shen, , 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
C.A. Sutton, 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
H. Wang, 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
I.Y. Zhang, , , 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
Y. Zhou, M. Scheffler and L.M. Ghiringhelli: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019).
2018
Journal Article
C. Draxl and M. Scheffler: NOMAD: The FAIR concept for big data-driven materials science. MRS Bulletin 43 (9), 676–682 (2018).
Journal Article
S. Kokott, 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).
Journal Article
R. Ouyang, 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).
Journal Article
K. Rasim, , , , , , , C. Carbogno, M. Scheffler and : Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie International Edition 57 (21), 6130–6135 (2018).
Journal Article
K. Rasim, , , , , , , C. Carbogno, M. Scheffler and : Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie 130 (21), 6238–6243 (2018).
Journal Article
M. Scheffler and C. Draxl: Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften. Jahrbuch / Max-Planck-Gesellschaft 12090594 (2018).
Journal Article
H. Shang, 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
G.-X. Zhang, 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).
Journal Article
A. Ziletti, , M. Scheffler and L.M. Ghiringhelli: Insightful classification of crystal structures using deep learning. Nature Communications 9, 2775 (2018).