Publications
Publications of the NOMAD Laboratory
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2009
Articles
- A. Akbari, N.H. March, and A. Rubio,
"Density-matrix theory for the ground state of spin-compensated harmonically confined two-electron model atoms with general interparticle repulsion" (9 pages). Phys. Rev. A 80, 032509 (2009).
Reprint download: pdf - V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler,
"Ab initio molecular simulations with numeric atom-centered orbitals". Comp. Phys. Comm. 180, 2175-2196 (2009).
Reprint download: pdf - J.M. Carlsson, F. Hanke, S. Linic, and M. Scheffler,
"Two-step mechanism for low-temperature oxidation of vacancies in graphene". Phys. Rev. Lett. 102, 166104 (2009).
Reprint download: pdf - J. Carrasco, A. Michaelides, M. Forster, S. Haq, R. Raval, and A. Hodgson,
"A one-dimensional ice structure built from pentagons". Nature Materials 8, 427-431 (2009).
Reprint download: pdf - J. Carrasco, J., A. Michaelides, and M. Scheffler,
"Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces" (11 pages). J. Chem. Phys. 130, 184707 (2009).
Reprint download: pdf - A. Castro, E. Räsänen, A. Rubio, and E.K.U. Gross,
"Femtosecond laser pulse shaping for enhanced ionization" (6 pages). Europhysics Letters 87, 53001 (2009).
Reprint download: pdf - M. Cavalleri, K. Hermann, A. Knop-Gericke, M. Hävecker, R. Herbert, C. Hess, A. Oestereich, J. Döbler, and R. Schlögl,
"Analysis of silica-supported vanadia by X-ray absorption spectroscopy: Combined theoretical and experimental studies". J. Catal. 262, 215-223 (2009). - W. Chen, W., A.L. Stottlemyer, J.G. Chen, P. Kaghazchi, T. Jacob, T.E. Madey, and R.A. Bartynski,
"Adsorption and decomposition of NO on O-covered planar and faceted Ir(2 1 0)". Surf. Sci. 603, 3136-3144 (2009).
Reprint download: pdf - G. Eres, C.M. Rouleau, M. Yoon, A.A. Puretzky, J.J. Jackson, and D.B. Geohegan,
"Model for self-assembly of carbon nanotubes from acetylene based on real-time studies of vertically aligned growth kinetics". J. Phys. Chem. C 113, 15484-15491 (2009).
Reprint download: pdf Ch. Freysoldt, P. Rinke, and M. Scheffler,
"Controlling polarization at insulating surfaces: Quasiparticle calculations for molecules adsorbed on insulator films". Phys. Rev. Lett. 103, 056803 (2009).
Reprint download: pdf- V.A. Froltsov and K. Reuter,
"Robustness of \'cut and splice\' genetic algorithms in the structural optimization of atomic clusters". Chem. Phys. Lett. 473, 363-366 (2009).
Reprint download: pdf - A.D. Güçlü, C.J. Umrigar, H. Jiang, and H.U. Baranger,
"Localization in an inhomogeneous quantum wire" (4 pages). Phys. Rev. B 80, 201302(R) (2009).
Reprint download: pdf - R. Gehrke, P. Gruene, A. Fielicke, G. Meijer, and K. Reuter,
"Nature of Ar bonding to small Co+n clusters and its effect on the structure determination by far-infrared absorption spectroscopy" (11 pages). J. Chem. Phys. 130, 034306 (2009).
Reprint download: pdf - R. Gehrke and K. Reuter,
"Assessing the efficiency of first-principles basin-hopping sampling" (10 pages). Phys. Rev. B 79, 085412 (2009).
Reprint download: pdf - R. Gehrke,
"First-principles basin-hopping for the structure determination of atomic clusters". FU Berlin 2009.
Reprint download: pdf - A. Grüneis, C. Attaccalite, A. Rubio, D.V. Vyalikh, S.L. Molodtsov, J. Fink, R. Follath, W. Eberhardt, B. Buchner, and T. Pichler,
"Angle-resolved photoemission study of the graphite intercalation compound KC8: A key to graphene" (5 pages). Phys. Rev. B 80, 075431 (2009).
Reprint download: pdf - A. Grüneis, J. Serrano, A. Bosak, M. Lazzeri, S.L. Molodtsov, L. Wirtz, C. Attaccalite, M. Krisch, A. Rubio, F. Mauri, and T. Pichler,
"Phonon surface mapping of graphite: Disentangling quasi-degenerate phonon dispersions" (5 pages). Phys. Rev. B 80, 085423 (2009).
Reprint download: pdf - L. Gundlach, T. Letzig, and F. Willig,
"Test of theoretical models for ultrafast heterogeneous electron transfer with femtosecond two-photon photoemission data". J. Chem. Sci. 121, 561-574 (2009).
Reprint download: pdf - M. Hävecker, M. Cavalleri, R. Herbert, R. Follath, A. Knop-Gericke, C. Hess, K. Hermann, and R. Schlögl,
"Methodology for the structural characterisation of VxOy species supported on silica under reaction conditions by means of in situ O K-edge X-ray absorption spectroscopy". phys. stat. sol. (b) 246, 1459-1469 (2009).
Reprint download: pdf - B. Hülsen, M. Scheffler, and P. Kratzer,
"Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: A density-functional theory study". Phys. Rev. Lett. 103, 046802 (2009).
Reprint download: pdf - B. Hülsen, M. Scheffler, and P. Kratzer,
"Thermodynamics of the Heusler alloy Co2-xMn1+xSi: A combined density functional theory and cluster expansion study" (9 pages). Phys. Rev. B 79, 094407 (2009).
Reprint download: pdf - V. Havu, V. Blum, P. Havu, and M. Scheffler,
"Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions". J. Comp. Phys. 228, 8367-8379 (2009).
Reprint download: pdf - P. Hejduk, M. Witko, and K. Hermann,
"Electronic structure of unsaturated V2O5(001) and (100) surfaces: Ab initio density functional theory studies". Top Catal 52, 1105-1115 (2009).
Reprint download: pdf - N. Helbig, I.V. Tokatly, A. Rubio,
"Exact Kohn-Sham potential of strongly correlated finite systems" (8 pages). J. Chem. Phys. 131, 224105 (2009).
Reprint download: pdf - K. Hermann,
"Basics of crystallography". In: Computational Methods in Catalysis and Materials Science, IDECAT Course Book Series, Chapter 13. (Eds.) P. Sautet and R. van Santen. Wiley-VCH, Weinheim 2009, p. 265-294. - K. Hermann,
"Physical and chemical properties of oxygen at vanadium and molybdenum oxide surfaces: Theoretical case studies". In: Computational Methods in Catalysis and Materials Science, IDECAT Course Book Series, Chapter 18. (Eds.) P. Sautet and R. van Santen. Wiley-VCH, Weinheim 2009, p. 375-415. - M. Hortamani, L. Sandratskii, P. Kratzer, and I. Mertig,
"Searching for Si-based spintronics by first principles calculations" (23 pages). New J. Phys. 11, 125009 (2009).
Reprint download: pdf - J. Ireta and M. Scheffler,
"Density functional theory study of the conformational space of an infinitely long polypeptide chain" (5 pages). J. Chem. Phys. 131, 085104 (2009).
Reprint download: pdf - H. Jiang, R.I. Gómez-Abal, P. Rinke, and M. Scheffler,
"Localized and itinerant states in lanthanide oxides united by GW @ LDA + U". Phys. Rev. Lett. 102, 126403 (2009).
Reprint download: pdf - P. Kaghazchi, T. Jacob, H. Wang, W. Chen, and T.E. Madey,
"First-principles studies on adsorbate-induced faceting of Re(1121)" [4 pages]. Phys. Rev. B 79, 132107 (2009).
Reprint download: pdf - P. Kaghazchi, F.C. Simeone, K.A. Soliman, L.A. Kibler, and T. Jacob,
"Bridging the gap between nanoparticles and single crystal surfaces". Faraday Discuss. 140, 69-80 (2009). - P. Kaghazchi,
"Adsorbate-induced faceting of transition metal surfaces". FU Berlin, 2009.
Reprint download: pdf - P. Kratzer, A. Chakrabarti, Q.K.K. Liu, and M. Scheffler,
"Theory of shape evolution of InAs quantum dots on In0:5Ga0:5As/InP(001) substrate" (16 pages). New J. Phys. 11, 073018 (2009).
Reprint download: pdf - P. Kratzer and T. Hammerschmidt,
"Atomic processes in molecular beam epitaxy on strained InAs(137): A density-functional theory study" (7 pages). Phys. Rev. B 80, 035324 (2009).
Reprint download: pdf - S. Kurth and F.G. Eich,
"Overhauser\'s spin-density wave in exact-exchange spin-density functional theory" (9 pages). Phys. Rev. B 80, 125120 (2009).
Reprint download: pdf - N.N. Lathiotakis, N. Helbig, A. Zacarias, and E.K.U. Gross,
"A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems" (5 pages). J. Chem. Phys. 130, 064109 (2009).
Reprint download: pdf - N.N. Lathiotakis, S. Sharma, J.K. Dewhurst, F.G. Eich, M.A.L. Marques, and E.K.U. Gross,
"Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas" (4 pages). Phys. Rev. A 79, 040501(R) (2009).
Reprint download: pdf - T. Li, D. Donadio, L.M. Ghiringhelli, and G. Galli,
"Surface-induced crystallization in supercooled tetrahedral liquids". Nature Materials 8, 726-730 (2009).
Reprint download: pdf - S. Lizzit, Y. Zhang, K.L. Kostov, L. Petaccia, A. Baraldi, D. Menzel, and K. Reuter,
"O- and H-induced surface core level shifts on Ru(0001): prevalence of the additivity rule" (9 pages). J. Phys.: Condens. Matter 21, 134009 (2009).
Reprint download: pdf - S. Matera and K. Reuter,
"First-principles approach to heat and mass transfer effects in model catalyst studies". Catal. Lett. 133, 156-159 (2009).
Reprint download: pdf - E. McNellis, J. Meyer, A.D. Baghi, and K. Reuter,
"Stabilizing a molecular switch at solid surfaces: A density functional theory study of azobenzene at Cu(111), Ag(111), and Au(111)" [10 pages]. Phys. Rev. B 80, 035414 (2009).
Reprint download: pdf - E. McNellis, E., J. Meyer, and K. Reuter,
"Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions" (10 pages). Phys. Rev. B 80, 205414 (2009).
Reprint download: pdf - M. Mehlhorn, J. Carrasco, A. Michaelides, and K. Morgenstern,
"Local investigation of femtosecond laser induced dynamics of water nanoclusters on Cu(111)". Phys. Rev. Lett. 103, 026101 (2009).
Reprint download: pdf - H. Meskine, 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". Surf. Sci. 603, 1724-1730 (2009).
Reprint download: pdf - N. Mulakaluri, R. Pentcheva, M. Wieland, W. Moritz, and M. Scheffler,
"Partial dissociation of water on Fe3O4(001): Adsorbate induced charge and orbital order". Phys. Rev. Lett. 103, 176102 (2009).
Reprint download: pdf - M.J.T. Oliveira, F. Nogueira, M.A.L. Marques, and A. Rubio,
"Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory" (6 pages). J. Chem. Phys. 131, 214302 (2009).
Reprint download: pdf - M. Palummo, C. Hogan, F. Sottile, P. Bagala, and A. Rubio,
"Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation" (7 pages). J. Chem. Phys. 131, 084102 (2009).
Reprint download: pdf - R. Pentcheva, R., N. Mulakaluri, W.E. Pickett, H.-G. Kleinhenz, W. Moritz, and M. Scheffler,
"Compensation mechanisms and functionality of transition metal oxide surfaces and Interfaces: A density functional theory study". In: High Performance Computing in Science and Engineering. (Eds.) S. Wagner, M. Steinmetz, A. Bode, and M. Brehm. Springer Berlin Heidelberg 2009, 709-717. DOI: 10.1007/978-3-540-69182-2.
Preview download: pdf - M. Piantek, J. Miguel, A. Krüger, C. Navio, M. Bernien, D.K. Ball, K. Hermann, and W. Kuch,
"Temperature, surface, and coverage-induced conformational changes of azobenzene derivatives on Cu(001)". J. Phys. Chem. C 113, 20307-20315 (2009).
Reprint download: pdf - S. Piccinin, C. Stampfl, and M. Scheffler,
"Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study". Surf. Sci. 603, 1467-1475 (2009).
Reprint download: pdf - S. Ramakrishna, T. Seideman, F. Willig, and V. May,
"Theory of coherent molecule to surface electron injection: An analytical model". J. Chem. Sci. 121, 589-594 (2009).
Reprint download: pdf - X. Ren, P. Rinke, and M. Scheffler,
"Exploring the random phase approximation: Application to CO adsorbed on Cu(111)" [8 pages]. Phys. Rev. B 80, 045402 (2009).
Reprint download: pdf - K. Reuter,
"First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Concepts, status and frontiers". To appear in: Modeling Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System. (Ed.) O. Deutschmann, Wiley-VCH, Weinberg (2009).
Preprint download: pdf - M. Richter, 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" (7 pages). J. Appl. Phys. 105, 122409 (2009).
Reprint download: pdf - P. Rinke, 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". Phys. Rev. Lett. 102, 026402 (2009).
Reprint download: pdf - B. Santra, A. Michaelides, and M. Scheffler,
"Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations " (9 pages). J. Chem. Phys. 131, 124509 (2009).
Reprint download: pdf - J. Schnadt, 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)" [10 pages]. Phys. Rev. B 80, 075424 (2009).
Reprint download: pdf - S. Sharma, S. Shallcross, J.K. Dewhurst, A. Sanna, C. Bersier, S. Massidda, and E.K.U. Gross,
"Magnetism in CeFeAsO1-xFx and LaFeAsO1-xFx from first principles "(6 pages). Phys. Rev. B 80, 184502 (2009).
Reprint download: pdf - X.-R. Shi, H. Jiao, K. Hermann, and J. Wang,
"CO hydrogenation reaction on sulfided molybdenum catalysts". J. Mol. Catal. A: Chem. 312, 7-17 (2009).
Reprint download: pdf - A. Soon, X.-Y. Cui, B. Delley, S.-H. Wei, and C. Stampfl,
"Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-δO" (15 pages). Phys. Rev. B 79, 035205 (2009).
Reprint download: pdf - A. Tkatchenko, R.A. DiStasio Jr., M. Head-Gordon, and M. Scheffler,
"Dispersion-corrected Møller-Plesset second-order perturbation theory" (7 pages). J. Chem. Phys. 131, 094106 (2009).
Reprint download: pdf - A. Tkatchenko and M. Scheffler,
"Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data". Phys. Rev. Lett. 102, 073005 (2009).
Reprint download: pdf - X. Wang, K. Maeda, A. Thomas, K. Takanabe, G. Xin, J.M. Carlsson, K. Domen, and M. Antonietti,
"A metal-free polymeric photocatalyst for hydrogen production from water under visible light". Nature Materials 8, 76-80 (2009).
Reprint download: pdf - Q. Yan, P. Rinke, M. Scheffler, and C.G. Van de Walle,
"Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN" (3 pages). Appl. Phys. Lett. 95, 121111 (2009).
Reprint download: pdf - M. Yoon, M., S. Yang, and Z. Zhang,
"Interaction between hydrogen molecules and metallofullerenes" (5 pages). J. Chem. Phys. 131, 064707 (2009).
Reprint download: pdf
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