Publications of Matthias Scheffler
All genres
Journal Article (591)
Journal Article
15 (9), pp. 4721 - 4734 (2019)
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
Journal Article
36 (2), pp. 699 - 717 (2019)
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics
Journal Article
85, pp. 167 - 177 (2019)
Optimizations of the eigensolvers in the ELPA library. Parallel Computing
Journal Article
2 (3), 036001 (2019)
The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. JPhys Materials
Journal Article
237, pp. 42 - 46 (2019)
Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Computer Physics Communications
Journal Article
5 (5), 1800891 (2019)
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111). Advanced Electronic Materials
Journal Article
2 (2), 024002 (2019)
Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials
Journal Article
9 (4), pp. 2752 - 2759 (2019)
Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis
Journal Article
5 (2), eaav0693 (2019)
New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances
Journal Article
7 (2), 022515 (2019)
Step-flow growth in homoepitaxy of β-Ga2O3 (100)-The influence of the miscut direction and faceting. APL Materials
Journal Article
21 (1), 013025 (2019)
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
Journal Article
3 (1), 016002 (2019)
Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Physical Review Materials
Journal Article
58 (12), pp. 2477 - 2490 (2018)
AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. Journal of Chemical Information and Modeling
Journal Article
43 (9), pp. 676 - 682 (2018)
NOMAD: The FAIR concept for big data-driven materials science. MRS Bulletin
Journal Article
2 (08), 083802 (2018)
SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates. Physical Review Materials
Journal Article
20 (7), 073040 (2018)
All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics
Journal Article
9, 2775 (2018)
Insightful classification of crystal structures using deep learning. Nature Communications
Journal Article
20 (6), 063020 (2018)
Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New Journal of Physics
Journal Article
57 (21), pp. 6130 - 6135 (2018)
Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie International Edition
Journal Article
130 (21), pp. 6238 - 6243 (2018)
Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie