Publications of Matthias Scheffler

Perdew, J. P.; Yang, W.; Burke, K.; Yang, Z.; Gross,, E. K. U.; Scheffler, M.; Scuseria, G. E.; Henderson, T. M.; Zhang, I. Y.; Ruzsinszky, A. et al.; Peng, H.; Sun, J.; Trushin, E.; Görling, A.: Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the USA 114 (11), pp. 2801 - 2806 (2017)

Shang, H.; Carbogno, C.; Rinke, P.; Scheffler, M.: Lattice dynamics calculations based on density-functional perturbation theory in real space. Computer Physics Communications 215, pp. 26 - 46 (2017)

Simon, U.; Alarcón Villaseca, S.; Shang, H.; Levchenko, S. V.; Arndt, S.; Epping, J. D.; Görke, O.; Scheffler, M.; Schomäcker, R.; Tol, J. v. et al.; Ozarowski, A.; Dinse, K.-P.: Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling. ChemCatChem 9 (18), pp. 3597 - 3610 (2017)

Atalla, V.; Zhang, I. Y.; Hofmann, O. T.; Ren, X.; Rinke, P.; Scheffler, M.: Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Physical Review B 94 (3), 035140 (2016)

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

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

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

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

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

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

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)

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)

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)

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)

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)

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)

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)

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)