Publications of Matthias Scheffler

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).

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

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

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

Yan, Q., P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler and C.G. Van de Walle: Strain effects and band parameters in MgO, ZnO, and CdO. Applied Physics Letters 101 (15), 152105 (2012).