Publications of Matthias Scheffler

Liu, W., V.G. Ruiz, G.-X. Zhang, B. Santra, X. Ren, M. Scheffler and A. Tkatchenko: Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response. New Journal of Physics 15 (5), 053046 (2013).

Schlesinger, R., Y. Xu, O.T. Hofmann, S. Winkler, J. Frisch, J. Niederhausen, A. Vollmer, S. Blumstengel, F. Henneberger, P. Rinke, M. Scheffler and N. Koch: Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor. Physical Review B 87 (15), 155311 (2013).

Caruso, F., D. Rohr, M. Hellgren, X. Ren, P. Rinke, A. Rubio and M. Scheffler: Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory. Physical Review Letters 110 (14), 146403 (2013).

Kendelewicz, T., S. Kaya, J.T. Newberg, H. Bluhm, N. Mulakaluri, W. Moritz, M. Scheffler, A. Nilsson, R. Pentcheva and G.E.J. Brown: 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), 2719–2733 (2013).

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

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

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

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

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

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

Caruso, F., P. Rinke, X. Ren, M. Scheffler and A. Rubio: 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., R.A. DiStasio, R. Car and M. Scheffler: Accurate and Efficient Method for Many-Body van der Waals Interactions. Physical Review Letters 108 (23), 236402 (2012).

Ren, X., P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A.G. Sanfilippo, K. Reuter and M. Scheffler: 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., W. Liu, E. Zojer, M. Scheffler and A. Tkatchenko: 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., X. Ren, P. Rinke, G.E. Scuseria, A. Grüneis, G. Kresse and M. Scheffler: Assessment of correlation energies based on the random-phase approximation. New Journal of Physics 14 (4), 043002 (2012).

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

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

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

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

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