Publications of Matthias Scheffler

Kendelewicz, T.; Kaya, S.; Newberg, J. T.; Bluhm, H.; Mulakaluri, N.; Moritz, W.; Scheffler, M.; Nilsson, A.; Pentcheva, R.; Brown, G. E.,. J.: X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe₃O₄(001) Surface at Near-Ambient Conditions. The Journal of Physical Chemistry C 117 (6), pp. 2719 - 2733 (2013)

Jiang, H.; Gomez Abal, R.; Li, X.; Meisenbichler, C.; Ambrosch-Draxl, C.; Scheffler, M.: FHI-gap: A GW code based on the all-electron augmented plane wave method. Computer Physics Communications 184 (2), pp. 348 - 366 (2013)

Blum, V.; Rossi, M.; Scheffler, M.: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft, 7291695 (2013)

Rossi, M.; Scheffler, M.; Blum, V.: Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. The Journal of Physical Chemistry B 117 (18), pp. 5574 - 5584 (2013)

Marom, N.; Caruso, F.; Ren, X.; Hofmann, O. T.; Körzdörfer, T.; Chelikowsky, J. R.; Rubio, A.; Scheffler, M.; Rinke, P.: Benchmark of GW methods for azabenzenes. Physical Review B 86 (24), 245127 (2012)

Liu, W.; Carrasco, J.; Santra, B.; Michaelides, A.; Scheffler, M.; Tkatchenko, A.: Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding. Physical Review B 86 (24), 245405 (2012)

Casadei, M.; Ren, X.; Rinke, P.; Rubio, A.; Scheffler, M.: Density-Functional Theory for f-Electron Systems: The α-γ Phase Transition in Cerium. Physical Review Letters 109 (14), 146402 (2012)

Caruso, F.; Rinke, P.; Ren, X.; Scheffler, M.; Rubio, A.: Unified description of ground and excited states of finite systems: The self-consistent GW approach. Physical Review B 86 (8), 081102(R) (2012)

Tkatchenko, A.; DiStasio, R. A.; Car, R.; Scheffler, M.: Accurate and Efficient Method for Many-Body van der Waals Interactions. Physical Review Letters 108 (23), 236402 (2012)

Ren, X.; Rinke, P.; Blum, V.; Wieferink, J.; Tkatchenko, A.; Sanfilippo, A. G.; Reuter, K.; Scheffler, M.: Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New Journal of Physics 14 (5), 053020 (2012)

Ruiz, V. G.; Liu, W.; Zojer, E.; Scheffler, M.; Tkatchenko, A.: Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems. Physical Review Letters 108 (14), 146103 (2012)

Paier, J.; Ren, X.; Rinke, P.; Scuseria, G. E.; Grüneis, A.; Kresse, G.; Scheffler, M.: Assessment of correlation energies based on the random-phase approximation. New Journal of Physics 14 (4), 043002 (2012)

Yan, Q.; Janotti, A.; Scheffler, M.; Van de Walle, C. G.: Role of nitrogen vacancies in the luminescence of Mg-doped GaN. Applied Physics Letters 100 (14), 142110 (2012)

Rinke, P.; Schleife, A.; Kioupakis, E.; Janotti, A.; Rödl, C.; Bechstedt, F.; Scheffler, M.; Van de Walle, C. G.: First-Principles Optical Spectra for F Centers in MgO. Physical Review Letters 108 (12), 126404 (2012)

Li, X.; Gomez Abal, R.; Jiang, H.; Ambrosch-Draxl, C.; Scheffler, M.: Impact of widely used approximations to the G₀W₀ method: an all-electron perspective. New Journal of Physics 14 (2), 023006 (2012)

Liu, W.; Savara, A. A.; Ren, X.; Ludwig, W.; Dostert, K.-H.; Schauermann, S.; Tkatchenko, A.; Freund, H.-J.; Scheffler, M.: Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). The Journal of Physical Chemistry Letters 3 (5), pp. 582 - 586 (2012)

Ramprasad, R.; Zhu, H.; Rinke, P.; Scheffler, M.: New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals. Physical Review Letters 108 (6), 066404 (2012)

Kim, H.-J.; Tkatchenko, A.; Cho, J.-H.; Scheffler, M.: Benzene adsorbed on Si(001): The role of electron correlation and finite temperature. Physical Review B 85 (4), 041403 (2012)

Jiang, H.; Rinke, P.; Scheffler, M.: Electronic properties of lanthanide oxides from the GW perspective. Physical Review B 86 (12), 125115 (2012)

Ren, X.; Rinke, P.; Joas, C.; Scheffler, M.: Random-phase approximation and its applications in computational chemistry and materials science. Journal of Materials Science 47 (21), pp. 7447 - 7471 (2012)