Publications of Matthias Scheffler
All genres
Journal Article (599)
2019
Journal Article
Zhou, Yuanyuan, Matthias Scheffler and Luca M. Ghiringhelli: Determining surface phase diagrams including anharmonic effects.
2018
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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.
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, , , , , , , , 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.
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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.
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Zhang, Guo-Xu, Anthony Reilly, Alexandre Tkatchenko and Matthias Scheffler: Performance of various density-functional approximations for cohesive properties of 64 bulk solids.
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Ziletti, Angelo, , Matthias Scheffler and Luca M. Ghiringhelli: Insightful classification of crystal structures using deep learning.
2017
Journal Article
Bhattacharya, Amrita, Christian Carbogno, , , and Matthias Scheffler: Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking.
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Carbogno, Christian, and Matthias Scheffler: Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids.
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, and Matthias Scheffler: Computational materials: Open data settled in materials theory.
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Ghiringhelli, Luca M., Christian Carbogno, Sergey V. Levchenko, Fawzi Roberto Mohamed, , , and Matthias Scheffler: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats.
Journal Article
Ghiringhelli, Luca M., , Emre Ahmetcik, Runhai Ouyang, Sergey V. Levchenko, and Matthias Scheffler: Learning physical descriptors for materials science by compressed sensing.
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Goldsmith, Bryan, Mario Boley, , Matthias Scheffler and Luca M. Ghiringhelli: Uncovering structure-property relationships of materials by subgroup discovery.
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, , , , Matthias Scheffler, , , Igor Ying Zhang, , , , and : Understanding band gaps of solids in generalized Kohn-Sham theory.
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Shang, Honghui, Christian Carbogno, Patrick Rinke and Matthias Scheffler: Lattice dynamics calculations based on density-functional perturbation theory in real space.
Journal Article
, Sebastián Alarcón Villaseca, Honghui Shang, Sergey V. Levchenko, , , , Matthias Scheffler, , , and : Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling.
2016
Journal Article
Atalla, Viktor, Igor Ying Zhang, Oliver T. Hofmann, Xinguo Ren, Patrick Rinke and Matthias Scheffler: Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation.