Publications of Matthias Scheffler

Journal Article (599)

2016
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.
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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.
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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.
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Scheffler, Matthias and Dieter Hoffmann: Obituary: Walter Kohn (1923–2016).
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Scheffler, Matthias and Dieter Hoffmann: Zum Gedenken an Walter Kohn.
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Schwarz, Karlheinz, Lu J. Sham, Ann E. Mattsson and Matthias Scheffler: Obituary for Walter Kohn (1923–2016).
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Zhang, Igor Ying, Patrick Rinke, John P. Perdew and Matthias Scheffler: Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation.
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Zhang, Igor Ying, Patrick Rinke and Matthias Scheffler: Wave-function inspired density functional applied to the H2/H2+ challenge.
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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.
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Hellgren, Maria, Fabio Caruso, Daniel R. Rohr, Xinguo Ren, Angel Rubio, Matthias Scheffler and Patrick Rinke: Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation.
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Hoffmann, Max J., Matthias Scheffler and Karsten Reuter: Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO.
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Hofmann, Oliver T., Patrick Rinke, Matthias Scheffler and Georg Heimel: Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE.
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Ihrig, Arvid, Jürgen Wieferink, Igor Ying Zhang, Matti Ropo, Xinguo Ren, Patrick Rinke, Matthias Scheffler and Volker Blum: Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory.
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Knuth, Franz, Christian Carbogno, Viktor Atalla, Volker Blum and Matthias Scheffler: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.
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Levchenko, Sergey V., Xinguo Ren, Jürgen Wieferink, Patrick Rinke, Volker Blum, Matthias Scheffler and Rainer Johanni: Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework.
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Nemec, Lydia, Florian Lazarevic, Patrick Rinke, Matthias Scheffler and Volker Blum: Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)−3C−SiC(1¯1¯1¯) reconstruction.
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Pinheiro, Max, Marilia J. Caldas, Patrick Rinke, Volker Blum and Matthias Scheffler: Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach.
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Ren, Xinguo, Noa Marom, Fabio Caruso, Matthias Scheffler and Patrick Rinke: Beyond the GW approximation: A second-order screened exchange correction.
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Full
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Journal Article
Ruzsinszky, Adrienn, Igor Ying Zhang and Matthias Scheffler: Insight into organic reactions from the direct random phase approximation and its corrections.
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