Publications of Matthias Scheffler
All genres
Journal Article (605)
41.
Journal Article
6 (57), 2767 (2021)
GIMS: Graphical Interface for Materials Simulations. The Journal of Open Source Software 42.
Journal Article
4 (12), 125001 (2020)
Investigating the ranges of (meta)stable phase formation in (InxGa1−x)2O3: Impact of the cation coordination. Physical Review Materials 43.
Journal Article
5 (56), 2671 (2020)
FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 44.
Journal Article
63 (19-20), pp. 1683 - 1699 (2020)
Towards Experimental Handbooks in Catalysis. Topics in Catalysis 45.
Journal Article
2 (3), 035002 (2020)
Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 46.
Journal Article
11, 4428 (2020)
Identifying domains of applicability of machine learning models for materials science. Nature Communications 47.
Journal Article
4 (8), 083809 (2020)
Anharmonicity measure for materials. Physical Review Materials 48.
Journal Article
102 (4), 045126 (2020)
Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 49.
Journal Article
4 (3), 034204 (2020)
Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 50.
Journal Article
2019, 11659628 (2020)
Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 51.
Journal Article
1 (3), 033153 (2019)
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 52.
Journal Article
5, 123 (2019)
Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 53.
Journal Article
5, 111 (2019)
Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 54.
Journal Article
100 (17), 174106 (2019)
Determining surface phase diagrams including anharmonic effects. Physical Review B 55.
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 56.
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 57.
Journal Article
85, pp. 167 - 177 (2019)
Optimizations of the eigensolvers in the ELPA library. Parallel Computing 58.
Journal Article
2 (3), 036001 (2019)
The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. JPhys Materials 59.
Journal Article
237, pp. 42 - 46 (2019)
Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Computer Physics Communications 60.
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