Publications of Matthias Scheffler

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

Caruso, F.; Atalla, V.; Ren, X.; Rubio, A.; Scheffler, M.; Rinke, P.: First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory. Physical Review B 90 (8), 085141 (2014)

DiStasio, R. A.; Tkatchenko, A.; Scheffler, M.; Car, R.: Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications. Abstracts of Papers of the American Chemical Society 248, Phys 55 (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)

Rossi, M.; Chutia, S.; Scheffler, M.; Blum, V.: Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala₅-LysH⁺. The Journal of Physical Chemistry A 118 (35), pp. 7349 - 7359 (2014)

Santra, B.; Klimeš, J.; Tkatchenko, A.; Alfè, D.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M.: Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures. Abstracts of Papers of the American Chemical Society 248, Comp 199 (2014)

Smith, S. C.; Yoon, M.; Park, C.; Atalla, V.; Scheffler, M.: Understanding charge-transfer phenomena in a canonical electron donor-acceptor complex: Tetrathiafulvalene (TTF)-Tetracyanoquinodimethane (TCNQ). Abstracts of Papers of the American Chemical Society 247, Enfl 349 (2014)

Yan, Q.; Janotti, A.; Scheffler, M.; de Walle, C. G. V.: Origins of optical absorption and emission lines in AlN. Applied Physics Letters 105 (11), 111104 (2014)

Yan, Q.; Rinke, P.; Janotti, A.; Scheffler, M.; Van de Walle, C. G.: Effects of strain on the band structure of group-III nitrides. Physical Review B 90 (12), 125118 (2014)

Baldauf, C.; Pagel, K.; Warnke, S.; Helden, G. v.; Koksch, B.; Blum, V.; Scheffler, M.: How Cations Change Peptide Structure. Chemistry-a European Journal 19 (34), pp. 11224 - 11234 (2013)