Publications of Matthias Scheffler
All genres
Journal Article (591)
2015
Journal Article
, F. Caruso, , X. Ren, M. Scheffler, , , , , , , , , and P. Rinke: GW100: Benchmarking G0W0 for Molecular Systems. Journal of Chemical Theory and Computation 11 (12), 5665–5687 (2015).
Journal Article
, , P. Rinke, V. Blum and M. Scheffler: Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach. Physical Review B 92 (19), 195134 (2015).
Journal Article
, 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).
Journal Article
A. Ihrig, 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).
Journal Article
X. Ren, , 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).
Journal Article
S.V. Levchenko, , J. Wieferink, P. Rinke, , M. Scheffler and : Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications 192, 60–69 (2015).
Journal Article
O.T. Hofmann, P. Rinke, M. Scheffler and : Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE. ACS Nano 9 (5), 5391–5404 (2015).
Journal Article
N. Richter, 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).
Journal Article
F. Knuth, 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).
Journal Article
, H. Shang, , , , , , C. Carbogno, M. Scheffler, P. Rinke and : Evidence for photogenerated intermediate hole polarons in ZnO. Nature Communications 6 (4), 6901 (2015).
Journal Article
L. Nemec, 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).
Journal Article
, , , , 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).
Journal Article
F. Schubert, M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G.von Helden, F. Filsinger, P. Kupser, G. Meijer, , , 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).
Journal Article
L.M. Ghiringhelli, , S.V. Levchenko, and M. Scheffler: Big Data of Materials science: Critical Role of the Descriptor. Physical Review Letters 114 (10), 105503 (2015).
Journal Article
, O.T. Hofmann, P. Rinke, M. Scheffler, and : Multiscale approach to the electronic structure of doped semiconductor surfaces. Physical Review B 91 (7), 075311 (2015).
Journal Article
F. Schubert, K. Pagel, M. Rossi, S. Warnke, , , 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).
Journal Article
, 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).
2014
Journal Article
S. Bhattacharya, 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).
Journal Article
W. Liu, A. Tkatchenko and M. Scheffler: Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Accounts of Chemical Research 47 (11), 3369–3377 (2014).
Journal Article
C. Carbogno, , and M. Scheffler: Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B 90 (14), 144109 (2014).