Publications of Matthias Scheffler

Casadei, M., X. Ren, P. Rinke, A. Rubio and M. Scheffler: Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization. Physical Review B 93 (7), 075153 (2016).

Chibani, W., X. Ren, M. Scheffler and P. Rinke: Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept. Physical Review B 93 (16), 165106 (2016).

Lejaeghere, K., G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A.D. Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iuşan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang and S. Cottenier: Reproducibility in density functional theory calculations of solids. Science 351 (6280), 1415–1423 (2016).

Scheffler, M. and D. Hoffmann: Obituary: Walter Kohn (1923–2016). Nature Materials 15 (7), 704–704 (2016).

Scheffler, M. and D. Hoffmann: Zum Gedenken an Walter Kohn. Physik Journal 15 (7), 58–58 (2016).

Schwarz, K., L.J. Sham, A.E. Mattsson and M. Scheffler: Obituary for Walter Kohn (1923–2016). Computation 4 (4), 40 (2016).

Zhang, I.Y., P. Rinke, J.P. Perdew and M. Scheffler: Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Physical Review Letters 117 (13), 133002 (2016).

Zhang, I.Y., P. Rinke and M. Scheffler: Wave-function inspired density functional applied to the H₂/H₂⁺ challenge. New Journal of Physics 18 (7), 073026 (2016).

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).

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).

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).

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).

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).

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).

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).

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).

Pinheiro, M., M.J. Caldas, 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).

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).

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).

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).