Publications of Matthias Scheffler

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

Ihrig, A., J. Wieferink, I.Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffler and V. Blum: 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., N. Marom, F. Caruso, M. Scheffler and P. Rinke: Beyond the GW approximation: A second-order screened exchange correction. Physical Review B 92 (8), 081104(R) (2015).

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

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

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

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

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

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

Hellgren, M., F. Caruso, D.R. Rohr, X. Ren, A. Rubio, M. Scheffler and P. Rinke: 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., M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G.von Helden, F. Filsinger, P. Kupser, G. Meijer, M. Salwiczek, B. Koksch, M. Scheffler and V. 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. Physical Chemistry Chemical Physics 17 (11), 7373–7385 (2015).

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

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

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

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

Bhattacharya, S., S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: 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., A. Tkatchenko and M. Scheffler: Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Accounts of Chemical Research 47 (11), 3369–3377 (2014).

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

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

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