Publications of Matthias Scheffler
All genres
Journal Article (591)
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. Carbogno, , , , , , , , , , , , , , , , , , , , K. Reuter, , , , M. Scheffler, , , D. Simoes Brambila, and : Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), 699–717 (2019).
Journal Article
, , , H.-H. Kowalski, C. Carbogno, , K. Reuter, M. Scheffler and : Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, 167–177 (2019).
Journal Article
C. Draxl and M. Scheffler: The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. JPhys Materials 2 (3), 036001 (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
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
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 K. Reuter: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), 2752–2759 (2019).
Journal Article
, C.A. Sutton, , R. Ouyang, , L.M. Ghiringhelli and M. Scheffler: New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances 5 (2), eaav0693 (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
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
B. Goldsmith, , , 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).
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
C. Draxl and M. Scheffler: NOMAD: The FAIR concept for big data-driven materials science. MRS Bulletin 43 (9), 676–682 (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
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
A. Ziletti, , M. Scheffler and L.M. Ghiringhelli: Insightful classification of crystal structures using deep learning. Nature Communications 9, 2775 (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
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).