Publications of Matthias Scheffler
All genres
Journal Article (590)
2019
Journal Article
Goldsmith, Bryan, , , Philipp Grüne, Jonathan T. Lyon, , André Fielicke, Matthias Scheffler and Luca M. Ghiringhelli: Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature.
Journal Article
, , , Hagen-Henrik Kowalski, Christian Carbogno, , Karsten Reuter, Matthias Scheffler and : Optimizations of the eigensolvers in the ELPA library.
Journal Article
Lenz, Maja-Olivia, Thomas Purcell, , , Matthias Scheffler and Christian Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science.
Journal Article
Levchenko, Sergey V. and Matthias Scheffler: Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations.
Journal Article
Ouyang, Runhai, Emre Ahmetcik, Christian Carbogno, Matthias Scheffler and Luca M. Ghiringhelli: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO.
Journal Article
, , , , , Sergey V. Levchenko, , , , , , , , Matthias Scheffler, and : Step-flow growth in homoepitaxy of β-Ga2O3 (100)-The influence of the miscut direction and faceting.
Journal Article
Shang, Honghui, , , , , Christian Carbogno, Matthias Scheffler and : Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission.
Journal Article
Shen, Tonghao, , Igor Ying Zhang and Matthias Scheffler: Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems.
Journal Article
Sutton, Christopher A., Luca M. Ghiringhelli, , , , , , Xiangyue Liu, Angelo Ziletti and Matthias Scheffler: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition.
Journal Article
Wang, Haiyuan, Sergey V. Levchenko, , , Matthias Scheffler and Mariana Rossi: Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111).
Journal Article
Zhang, Igor Ying, , , Sergey V. Levchenko, Luca M. Ghiringhelli and Matthias 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.
Journal Article
Zhou, Yuanyuan, Matthias Scheffler and Luca M. Ghiringhelli: Determining surface phase diagrams including anharmonic effects.
2018
Journal Article
Draxl, Claudia and Matthias Scheffler: NOMAD: The FAIR concept for big data-driven materials science.
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Kokott, Sebastian, Sergey V. Levchenko, and Matthias Scheffler: First-principles supercell calculations of small polarons with proper account for long-range polarization effects.
Journal Article
, , , , , , , , Matthias Scheffler, , , and Stefano Curtarolo: AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis.
Journal Article
Ouyang, Runhai, Stefano Curtarolo, Emre Ahmetcik, Matthias Scheffler and Luca M. Ghiringhelli: SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates.
Journal Article
Rasim, Karsten, , , , , , , Christian Carbogno, Matthias Scheffler and : Local Atomic Arrangements and Band Structure of Boron Carbide.
Journal Article
Scheffler, Matthias and Claudia Draxl: Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften.
Journal Article
Shang, Honghui, Nathaniel Raimbault, , Matthias Scheffler, Mariana Rossi and Christian Carbogno: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT.
Journal Article
Zhang, Guo-Xu, Anthony Reilly, Alexandre Tkatchenko and Matthias Scheffler: Performance of various density-functional approximations for cohesive properties of 64 bulk solids.