Publications of Matthias Scheffler

Journal Article

Schubert, Franziska, Mariana Rossi, Carsten Baldauf, Kevin Pagel, Stephan Warnke, Gert von Helden, Frank Filsinger, Peter Kupser, Gerard Meijer, Mario Salwiczek, Beate Koksch, Matthias Scheffler and Volker Blum: Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala₁₉-Lys + H⁺ vs. Ac-Lys-Ala₁₉ + H⁺ and the current reach of DFT.

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Journal Article

Sezen, Hikmet, Honghui Shang, Fabian Bebensee, Chengwu Yang, Maria Buchholz, Alexei Nefedov, Stefan Heissler, Christian Carbogno, Matthias Scheffler, Patrick Rinke and Christof Wöll: Evidence for photogenerated intermediate hole polarons in ZnO.

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Journal Article

Sinai, Ofer, Oliver T. Hofmann, Patrick Rinke, Matthias Scheffler, Georg Heimel and Leeor Kronik: Multiscale approach to the electronic structure of doped semiconductor surfaces.

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Journal Article

van Setten, Michiel J., Fabio Caruso, Sahar Sharifzadeh, Xinguo Ren, Matthias Scheffler, Fang Liu, Johannes Lischner, Lin Lin, Jack R. Deslippe, Steven G. Louie, Chao Yang, Florian Weigend, Jeffrey B. Neaton, Ferdinand Evers and Patrick Rinke: GW100: Benchmarking G₀W₀ for Molecular Systems.

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2014

Journal Article

Bhattacharya, Saswata, Sergey V. Levchenko, Luca M. Ghiringhelli and Matthias Scheffler: Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms.

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Journal Article

Carbogno, Christian, Carlos G. Levi, Chris G.Van de Walle and Matthias Scheffler: Ferroelastic switching of doped zirconia: Modeling and understanding from first principles.

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Journal Article

Caruso, Fabio, Viktor Atalla, Xinguo Ren, Angel Rubio, Matthias Scheffler and Patrick Rinke: First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory.

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Journal Article

DiStasio, Robert A., Alexandre Tkatchenko, Matthias Scheffler and Roberto Car: Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications.

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Journal Article

Liu, Wei, Alexandre Tkatchenko and Matthias Scheffler: Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces.

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Journal Article

Rossi, Mariana, Sucismita Chutia, Matthias Scheffler and Volker Blum: Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala₅-LysH⁺.

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Journal Article

Santra, Biswajit, Jiří Klimeš, Alexandre Tkatchenko, Dario Alfè, Ben Slater, Angelos Michaelides, Roberto Car and Matthias Scheffler: Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures.

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Journal Article

Smith, Sean C., Mina Yoon, Changwon Park, Viktor Atalla and Matthias Scheffler: Understanding charge-transfer phenomena in a canonical electron donor-acceptor complex: Tetrathiafulvalene (TTF)-Tetracyanoquinodimethane (TCNQ).

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Journal Article

Yan, Qimin, Anderson Janotti, Matthias Scheffler and Chris G.Van de Walle: Origins of optical absorption and emission lines in AlN.

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Journal Article

Yan, Qimin, Patrick Rinke, Anderson Janotti, Matthias Scheffler and Chris G. Van de Walle: Effects of strain on the band structure of group-III nitrides.

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2013

Journal Article

Baldauf, Carsten, Kevin Pagel, Stephan Warnke, Gert von Helden, Beate Koksch, Volker Blum and Matthias Scheffler: How Cations Change Peptide Structure.

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Journal Article

Bhattacharya, Saswata, Sergey V. Levchenko, Luca M. Ghiringhelli and Matthias Scheffler: Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of Mg_MO_x.

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Journal Article

Blum, Volker, Mariana Rossi and Matthias Scheffler: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik.

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Journal Article

Caruso, Fabio, Patrick Rinke, Xinguo Ren, Angel Rubio and Matthias Scheffler: Self-consistent GW: an all-electron implementation with localized basis functions.

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Journal Article

Caruso, Fabio, Daniel Rohr, Maria Hellgren, Xinguo Ren, Patrick Rinke, Angel Rubio and Matthias Scheffler: Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory.

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