Publications of Matthias Scheffler

Journal Article (603)

2019
Journal Article
Shen, Tonghao, Zhenyu Zhu, 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, Takenori Yamamoto, Yury Lysogorskiy, Lars Blumenthal, Thomas Hammerschmidt, Jacek R. Golebiowski, 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, Thorsten Schultz, Norbert Koch, 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, Andrew J. Logsdail, Xinguo Ren, 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.
Journal Article
Kokott, Sebastian, Sergey V. Levchenko, Patrick Rinke and Matthias Scheffler: First-principles supercell calculations of small polarons with proper account for long-range polarization effects.
Journal Article
Oses, Corey, Eric Gossett, David Hicks, Frisco Rose, Michael J. Mehl, Eric Perim, Ichiro Takeuchi, Stefano Sanvito, Matthias Scheffler, Yoav Lederer, Ohad Levy, Cormac Toher 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, Reiner Ramlau, Andreas Leithe-Jasper, Takao Mori, Ulrich Burkhardt, Horst Borrmann, Walter Schnelle, Christian Carbogno, Matthias Scheffler and Yuri Grin: 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, Patrick Rinke, 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.
Journal Article
Ziletti, Angelo, Devinder Kumar, Matthias Scheffler and Luca M. Ghiringhelli: Insightful classification of crystal structures using deep learning.
2017
Journal Article
Bhattacharya, Amrita, Christian Carbogno, Bodo Böhme, Michael Baitinger, Juri Grin and Matthias Scheffler: Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking.
Journal Article
Carbogno, Christian, Rampi Ramprasad and Matthias Scheffler: Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids.
Journal Article
Draxl, Claudia, Francesc Illas and Matthias Scheffler: Computational materials: Open data settled in materials theory.
Journal Article
Ghiringhelli, Luca M., Christian Carbogno, Sergey V. Levchenko, Fawzi Roberto Mohamed, Georg Huhs, Martin Lüders, Micael Oliveira and Matthias Scheffler: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats.
Journal Article
Ghiringhelli, Luca M., Jan Vybiral, Emre Ahmetcik, Runhai Ouyang, Sergey V. Levchenko, Claudia Draxl and Matthias Scheffler: Learning physical descriptors for materials science by compressed sensing.
Journal Article
Goldsmith, Bryan, Mario Boley, Jilles Vreeken, Matthias Scheffler and Luca M. Ghiringhelli: Uncovering structure-property relationships of materials by subgroup discovery.
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