Publications of Matthias Scheffler

van Setten, M. J.; Caruso, F.; Sharifzadeh, S.; Ren, X.; Scheffler, M.; Liu, F.; Lischner, J.; Lin, L.; Deslippe, J. R.; Louie, S. G. et al.; Yang, C.; Weigend, F.; Neaton, J. B.; Evers, F.; Rinke, P.: GW100: Benchmarking G₀W₀ for Molecular Systems. Journal of Chemical Theory and Computation 11 (12), pp. 5665 - 5687 (2015)

Pinheiro, M.; Caldas, M. J.; Rinke, P.; Blum, V.; Scheffler, M.: Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach. Physical Review B 92 (19), 195134 (2015)

Ruzsinszky, A.; Zhang, I. Y.; Scheffler, M.: Insight into organic reactions from the direct random phase approximation and its corrections. The Journal of Chemical Physics 143 (14), 144115 (2015)

Ihrig, A.; Wieferink, J.; Zhang, I. Y.; Ropo, M.; Ren, X.; Rinke, P.; Scheffler, M.; Blum, V.: Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics 17 (9), 093020 (2015)

Ren, X.; Marom, N.; Caruso, F.; Scheffler, M.; Rinke, P.: Beyond the GW approximation: A second-order screened exchange correction. Physical Review B 92 (8), 081104(R) (2015)

Levchenko, S. V.; Ren, X.; Wieferink, J.; Rinke, P.; Blum, V.; Scheffler, M.; Johanni, R.: Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications 192, pp. 60 - 69 (2015)

Hofmann, O. T.; Rinke, P.; Scheffler, M.; Heimel, G.: Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE. ACS Nano 9 (5), pp. 5391 - 5404 (2015)

Richter, N.; Stavale, F.; Levchenko, S. V.; Nilius, N.; Freund, H.-J.; Scheffler, M.: Defect complexes in Li-doped MgO. Physical Review B 91 (19), 195305 (2015)

Knuth, F.; Carbogno, C.; Atalla, V.; Blum, V.; Scheffler, M.: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications 190, pp. 33 - 50 (2015)

Sezen, H.; Shang, H.; Bebensee, F.; Yang, C.; Buchholz, M.; Nefedov, A.; Heissler, S.; Carbogno, C.; Scheffler, M.; Rinke, P. et al.; Wöll, C.: Evidence for photogenerated intermediate hole polarons in ZnO. Nature Communications 6 (4), 6901 (2015)

Nemec, L.; Lazarevic, F.; Rinke, P.; Scheffler, M.; Blum, V.: 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. Physical Review B 91 (16), 161408(R) (2015)

Hellgren, M.; Caruso, F.; Rohr, D. R.; Ren, X.; Rubio, A.; Scheffler, M.; Rinke, P.: Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation. Physical Review B 91 (16), 165110 (2015)

Schubert, F.; Rossi, M.; Baldauf, C.; Pagel, K.; Warnke, S.; Helden, G. v.; Filsinger, F.; Kupser, P.; Meijer, G.; Salwiczek, M. et al.; Koksch, B.; Scheffler, M.; Blum, V.: 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. Physical Chemistry Chemical Physics 17 (11), pp. 7373 - 7385 (2015)

Ghiringhelli, L. M.; Vybiral, J.; Levchenko, S. V.; Draxl, C.; Scheffler, M.: Big Data of Materials science: Critical Role of the Descriptor. Physical Review Letters 114 (10), 105503 (2015)

Sinai, O.; Hofmann, O. T.; Rinke, P.; Scheffler, M.; Heimel, G.; Kronik, L.: Multiscale approach to the electronic structure of doped semiconductor surfaces. Physical Review B 91 (7), 075311 (2015)

Schubert, F.; Pagel, K.; Rossi, M.; Warnke, S.; Salwiczek, M.; Koksch, B.; Helden, G. v.; Blum, V.; Baldauf, C.; Scheffler, M.: Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics 17 (7), pp. 5376 - 5385 (2015)

Hoffmann, M. J.; Scheffler, M.; Reuter, K.: Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO. ACS Catalysis 5 (2), pp. 1199 - 1209 (2015)

Bhattacharya, S.; Levchenko, S. V.; Ghiringhelli, L. M.; Scheffler, M.: Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms. New Journal of Physics 16 (12), 123016 (2014)

Liu, W.; Tkatchenko, A.; Scheffler, M.: Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Accounts of Chemical Research 47 (11), pp. 3369 - 3377 (2014)

Carbogno, C.; Levi, C. G.; de Walle, C. G. V.; Scheffler, M.: Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B 90 (14), 144109 (2014)