Publications of Matthias Scheffler

Ireta, J. and M. Scheffler: Density functional theory study of the conformational space of an infinitely long polypeptide chain. Journal of Chemical Physics 131 (8), 085104–1-085104–5 (2009).

Havu, V., V. Blum, P. Havu and M. Scheffler: Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions. Journal of Computational Physics 228 (22), 8367–8370 (2009).

Schnadt, J., J. Knudsen, X.L. Hu, A. Michaelides, R.T. Vang, K. Reuter, Z. Li, E. Lægsgaard, M. Scheffler and F. Besenbacher: Experimental and theoretical study of oxygen adsorption structures on Ag(111). Physical Review B 80 (7), 075424 (2009).

Freysoldt, C., P. Rinke and M. Scheffler: Controlling polarization at insulating surfaces: Quasiparticle calculations for molecules adsorbed on insulator films. Physical Review Letters 103 (5), 056803–1-056803–4 (2009).

Hülsen, B., M. Scheffler and P. Kratzer: Structural stability and magnetic and electronic properties of Co₂MnSi(001)/MgO heterostructures: A density-functional theory study. Physical Review Letters 103 (4), 046802 (2009).

Kratzer, P., A. Chakrabarti, Q.K.K. Liu and M. Scheffler: Theory of shape evolution of InAs quantum dots on In_0:5Ga_0:5As/InP(001) substrate. New Journal of Physics 11, 073018 (2009).

Ren, X., P. Rinke and M. Scheffler: Exploring the random phase approximation: Application to CO adsorbed on Cu(111). Physical Review B 80 (4), 045402 (2009).

Blum, V., R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter and M. Scheffler: Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications 180, 2175–2196 (2009).

Richter, M., A. Carmele, S. Butscher, N. Bücking, F. Milde, P. Kratzer, M. Scheffler and A. Knorr: Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells. Journal of Applied Physics 105 (12), 122409 (2009).

Carrasco, J., A. Michaelides and M. Scheffler: Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. The Journal of Chemical Physics 130 (18), 184707–1-184707–11 (2009).

Carlsson, J.M., F. Hanke, S. Linic and M. Scheffler: Two-step mechanism for low-temperature oxidation of vacancies in graphene. Physical Review Letters 102 (16), 166104 (2009).

Jiang, H., R.I. Gómez-Abal, P. Rinke and M. Scheffler: Localized and itinerant states in lanthanide oxides united by GW @ LDA + U. Physical Review Letters 102 (12), 126403 (2009).

Hülsen, B., M. Scheffler and P. Kratzer: Thermodynamics of the Heusler alloy Co_2-xMn_1+xSi: A combined density functional theory and cluster expansion study. Physical Review B 79 (9), 094407 (2009).

Tkatchenko, A. and M. Scheffler: Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters 102 (7), 073005 (2009).

Meskine, H., S. Matera, M. Scheffler, K. Reuter and H. Metiu: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science 603 (10-12), 1724–1730 (2009).

Rinke, P., A. Janotti, M. Scheffler and C.G. Van de Walle: Defect formation energies without the band-gap problem: Combining density-functional theory and the GW approach for the silicon self-interstitial. Physical Review Letters 102 (2), 026402 (2009).

Piccinin, S., C. Stampfl and M. Scheffler: Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study. Surface Science 603 (10-12), 1467–1475 (2009).

Richter, M., S. Butscher, N. Bücking, F. Milde, C. Weber, P. Kratzer, M. Scheffler and A. Knorr: Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and graphene. Advances in Solid State Physics 48, 281–292 (2009).

Li, B., A. Michaelides and M. Scheffler: How strong is the bond between water and salt? Surface Science 602 (23), L135–L138 (2008).

Santra, B., A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi and M. Scheffler: On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. Journal of Chemical Physics 129 (19), 194111–1-194111–14 (2008).