FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI Molecular Physics Department
of the Max Planck Society

Publications

Publications of the NOMAD Laboratory

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2009

Articles

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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).
  8. 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
  9. 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

  10. 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

  11. 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
  12. 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
  13. 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
  14. 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
  15. R. Gehrke,
    "First-principles basin-hopping for the structure determination of atomic clusters". FU Berlin 2009.
    Reprint download: pdf
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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.
  26. 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.
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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).
  32. P. Kaghazchi,
    "Adsorbate-induced faceting of transition metal surfaces". FU Berlin, 2009.
    Reprint download: pdf
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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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