Publications of Matthias Scheffler

Journal Article (590)

2018
Journal Article
Ziletti, Angelo, Devinder Kumar, Matthias Scheffler and Luca M. Ghiringhelli: Insightful classification of crystal structures using deep learning.
MPG.PuRe
DOI
publisher-version
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.
MPG.PuRe
DOI
publisher-version
Journal Article
Carbogno, Christian, Rampi Ramprasad and Matthias Scheffler: Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids.
MPG.PuRe
DOI
pre-print
publisher-version
Journal Article
Draxl, Claudia, Francesc Illas and Matthias Scheffler: Computational materials: Open data settled in materials theory.
MPG.PuRe
DOI
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.
MPG.PuRe
DOI
publisher-version
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.
MPG.PuRe
DOI
publisher-version
Journal Article
Goldsmith, Bryan, Mario Boley, Jilles Vreeken, Matthias Scheffler and Luca M. Ghiringhelli: Uncovering structure-property relationships of materials by subgroup discovery.
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
Perdew, John P., Weitao Yang, Kieron Burke, Zenghui Yang, Eberhard K.U. Gross, Matthias Scheffler, Gustavo E. Scuseria, Thomas M. Henderson, Igor Ying Zhang, Adrienn Ruzsinszky, Haowei Peng, Jianwei Sun, Egor Trushin and Andreas Görling: Understanding band gaps of solids in generalized Kohn-Sham theory.
MPG.PuRe
DOI
pre-print
Journal Article
Shang, Honghui, Christian Carbogno, Patrick Rinke and Matthias Scheffler: Lattice dynamics calculations based on density-functional perturbation theory in real space.
MPG.PuRe
DOI
pre-print
publisher-version
Journal Article
Simon, Ulla, Sebastián Alarcón Villaseca, Honghui Shang, Sergey V. Levchenko, Sebastian Arndt, Jan D. Epping, Oliver Görke, Matthias Scheffler, Reinhard Schomäcker, Johan van Tol, Andrew Ozarowski and Klaus-Peter Dinse: Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling.
MPG.PuRe
DOI
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.
MPG.PuRe
DOI
publisher-version
Journal Article
Casadei, Marco, Xinguo Ren, Patrick Rinke, Angel Rubio and Matthias Scheffler: Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization.
MPG.PuRe
DOI
publisher-version
Journal Article
Chibani, Wael, Xinguo Ren, Matthias Scheffler and Patrick Rinke: Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept.
MPG.PuRe
DOI
publisher-version
Journal Article
Lejaeghere, Kurt, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, José A. Flores-Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs, E.K.U. Gross, Andris Gulans, Francois Gygi, D.R. Hamann, Phil J. Hasnip, N.A.W. Holzwarth, Diana Iuşan, Dominik B. Jochym, François Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Küçükbenli, Yaroslav O. Kvashnin, Inka L.M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I.J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang and Stefaan Cottenier: Reproducibility in density functional theory calculations of solids.
MPG.PuRe
DOI
Journal Article
Scheffler, Matthias and Dieter Hoffmann: Obituary: Walter Kohn (1923–2016).
MPG.PuRe
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Journal Article
Scheffler, Matthias and Dieter Hoffmann: Zum Gedenken an Walter Kohn.
MPG.PuRe
publisher-version
Journal Article
Schwarz, Karlheinz, Lu J. Sham, Ann E. Mattsson and Matthias Scheffler: Obituary for Walter Kohn (1923–2016).
MPG.PuRe
DOI
publisher-version
Journal Article
Zhang, Igor Ying, Patrick Rinke, John P. Perdew and Matthias Scheffler: Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation.
MPG.PuRe
DOI
publisher-version
Journal Article
Zhang, Igor Ying, Patrick Rinke and Matthias Scheffler: Wave-function inspired density functional applied to the H2/H2+ challenge.
MPG.PuRe
DOI
publisher-version
2015
Journal Article
Ghiringhelli, Luca M., Jan Vybiral, Sergey V. Levchenko, Claudia Draxl and Matthias Scheffler: Big Data of Materials science: Critical Role of the Descriptor.
MPG.PuRe
DOI
publisher-version
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