Volker Blum

Publications

  • Rossi, M; Chutia, S; Scheffler, M; Blum, V, Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+)., The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol 118 no. 35 (2014), pp. 7349-7359 [10.1021/jp412055r] [abs].
  • Schumann, T; Dubslaff, M; Oliveira, MH; Hanke, M; Fromm, F; Seyller, T; Nemec, L; Blum, V; Scheffler, M; Lopes, JMJ; Riechert, H,
    Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3)
    30°-reconstructed SiC surfaces by molecular beam epitaxy
    , New Journal of Physics, vol 15 no. 12 (2013), pp. 123034-123034 [10.1088/1367-2630/15/12/123034] [abs].
  • Zhang, IY; Ren, X; Rinke, P; Blum, V; Scheffler, M,
    Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar
    , New Journal of Physics, vol 15 no. 12 (2013), pp. 123033-123033 [10.1088/1367-2630/15/12/123033] [abs].
  • Blum, V, Materials and nanostructures, the all-electron way: FHI-aims, ACS National Meeting Book of Abstracts, vol 246 (2013) [abs].
  • Nemec, L; Blum, V; Rinke, P; Scheffler, M, Thermodynamic equilibrium conditions of graphene films on SiC, Physical Review Letters, vol 111 (2013) [10.1103/PhysRevLett.111.065502] [abs].
  • Rossi, M; Chutia, S; Blum, V, Benchmarking the Water-Peptide Interaction, Biophysical Journal, vol 104 no. 2 (2013), pp. 68A-68A [abs].
  • Schubert, F; Rossi, M; Baldauf, C; Blum, V; Scheffler, M, How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala(19)-Lys + H+ Vs. Ac-Lys-Ala(19) + H+, Biophysical Journal, vol 104 no. 2 (2013), pp. 55A-55A [abs].
  • Heine, N; Fagiani, MR; Rossi, M; Wende, T; Berden, G; Blum, V; Asmis, KR, Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer, Journal of the American Chemical Society (2013) [abs].
  • Baldauf, C; Pagel, K; Warnke, S; Von Helden, G; Koksch, B; Blum, V; Scheffler, M, How cations change peptide structure, Chemistry: A European Journal, vol 19 no. 34 (2013), pp. 11224-11234 [abs].
  • Rossi, M; Blum, V; Scheffler, M, Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length (2012) [abs].
  • Baldauf, C; Pagel, K; Warnke, S; von Helden, G; Meijer, G; Koksch, B; Blum, V; Scheffler, M, Local Conformational Preferences of Peptides Near Attached Cations: Structure Determination by First-Principles Theory and IR-Spectroscopy, Biophysical Journal, vol 102 no. 3 (2012), pp. 46A-46A [abs].
  • Ren, X; Rinke, P; Blum, V; Wieferink, J; Tkatchenko, A; Sanfilippo, A; Reuter, K; Scheffler, M, 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, vol 14 (2012), pp. 053020-053020 [abs].
  • Rossi, M; Blum, V; Scheffler, M, Stabilization of peptide helices by length and vibrational free energies:$$ emph $$Ab initio$$ case study of polyalanine, Bulletin of the American Physical Society, vol 57 (2012) [abs].
  • Chutia, S; Rossi, M; Blum, V, Water adsorption at two unsolvated peptides with a protonated lysine residue: From self-solvation to solvation, The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, vol 116 no. 51 (2012), pp. 14788-14804 [abs].
  • Blum, V, Affordable, accurate all-electron theory of large molecular and surface systems: Pushing some first-principles computational limits, ACS National Meeting Book of Abstracts, vol 242 (2011) [abs].
  • Auckenthaler, T; Blum, V; Bungartz, H-J; Huckle, T; Johanni, R; Krämer, L; Lang, B; Lederer, H; Willems, PR, Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations, Parallel Computing, vol 37 (2011), pp. 783-794 [abs].
  • Tkatchenko, A; Rossi, M; Blum, V; Ireta, J; Scheffler, M, Unraveling the stability of polypeptide helices: critical role of van der Waals interactions, Physical review letters, vol 106 (2011), pp. 118102-118102 [abs].
  • Havu, P; Blum, V; Havu, V; Rinke, P; Scheffler, M, Large-scale surface reconstruction energetics of Pt (100) and Au (100) by all-electron density functional theory, Physical Review B, vol 82 (2010), pp. 161418-161418 [abs].
  • Rossi, M; Blum, V; Kupser, P; von Helden, G; Bierau, F; Pagel, K; Meijer, G; Scheffler, M, Secondary structure of Ac-Ala $ _n $-LysH $\^+ $ polyalanine peptides ($ n $= 5, 10, 15) in vacuo: Helical or not?, arXiv preprint arXiv:1005.1228 (2010) [abs].
  • Blum, V; Gehrke, R; Hanke, F; Havu, P; Havu, V; Ren, X; Reuter, K; Scheffler, M, Ab initio molecular simulations with numeric atom-centered orbitals, Comp. Phys. Commun., vol 180 (2009), pp. 2175-2196 [10.1016/j.cpc.2009.06.022] [abs].
  • Havu, V; Blum, V; Havu, P; Scheffler, M, Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions, Journal of Computational Physics, vol 228 (2009), pp. 8367-8379 [abs].
  • Blum, V; Gehrke, R; Hanke, F; Havu, P; Havu, V; Ren, X; Reuter, K; Scheffler, M, < i> Ab initio molecular simulations with numeric atom-centered orbitals, Computer Physics Communications, vol 180 (2009), pp. 2175-2196 [abs].
  • Barabash, SV; Chepulskii, RV; Blum, V; Zunger, A, First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt, Physical Review B, vol 80 (2009), pp. 220201-220201 [abs].
  • Zhang, Y; Blum, V; Reuter, K, Accuracy of first-principles lateral interactions: Oxygen at Pd (100), Physical Review B, vol 75 (2007), pp. 235406-235406 [abs].
  • Kostelník, P; Seriani, N; Kresse, G; Mikkelsen, A; Lundgren, E; Blum, V; Šikola, T; Varga, P; Schmid, M, The Pd (100)-(root 5 x root 5)R27 degrees-O surface oxide: A LEED, DFT and STM study, Surface Science, vol 601 (2007), pp. 1574-1581 [abs].
  • Kostelník, P; Seriani, N; Kresse, G; Mikkelsen, A; Lundgren, E; Blum, V; Šikola, T; Varga, P; Schmid, M, The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study, Surface Science, vol 601 no. 6 (2007), pp. 1574-1581 [abs].
  • Barabash, SV; Blum, V; Mueller, S; Zunger, A, Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion, Physical Review B: Condensed Matter and Materials Physics, vol 74 no. 3 (2006) [10.1103/PhysRevB.74.035108] [abs].
  • Hammer, L; Blum, V; Schmidt, C; Wieckhorst, O; Meier, W; Muller, S; Heinz, K, Role of Co antisite segregation in the CoAl(111) surface, Physical Review B: Condensed Matter and Materials Physics, vol 71 no. 7 (2005) [10.1103/PhysRevB.71.075413] [abs].
  • Hart, GLW; Blum, V; Walorski, MJ; Zunger, A, Evolutionary approach for determining first-principles hamiltonians, Nature materials, vol 4 (2005), pp. 391-394 [abs].
  • Blum, V; Hart, GLW; Walorski, MJ; Zunger, A, Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys, Physical Review B, vol 72 (2005), pp. 165113-165113 [abs].
  • Blum, V; Zunger, A, Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations, Physical Review B, vol 72 (2005), pp. 020104-020104 [abs].
  • Blum, V; Zunger, A, Erratum: Publisher's Note: Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations (Physical Review B (2005) 72 (020104)), Physical Review B: Condensed Matter and Materials Physics, vol 72 no. 6 (2005) [abs].
  • Blum, V; Zunger, A, Mixed-basis cluster expansion for thermodynamics of bcc alloys, Physical Review B, vol 70 (2004), pp. 155108-155108 [abs].
  • Blum, V; Zunger, A, Structural complexity in binary bcc ground states: The case of bcc Mo-Ta, Physical Review B, vol 69 (2004), pp. 020103-020103 [abs].
  • Blum, V; Schmidt, A; Meier, W; Hammer, L; Heinz, K, Competitive surface segregation of C, Al and S impurities in Fe(100), Journal of Physics: Condensed Matter, vol 15 no. 21 (2003), pp. 3517-3529 [10.1088/0953-8984/15/21/302] [abs].
  • Todorova, M; Lundgren, E; Blum, V; Mikkelsen, A; Gray, S; Gustafson, J; Borg, M; Rogal, J; Reuter, K; Andersen, JN; Scheffler, M, The Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide revisited, Surf. Sci., vol 541 (2003), pp. 101-112 [10.1016/S0039-6028(03)00873-2] [abs].
  • Blum, V; Hammer, L; Schmidt, C; Meier, W; Wieckhorst, O; Muller, S; Heinz, K, Segregation in strongly ordering compounds: A key role of constitutional defects, Physical Review Letters, vol 89 no. 26 (2002) [10.1103/PhysRevLett.89.266102] [abs].
  • Hammer, L; Meier, W; Blum, V; Heinz, K, Equilibration processes in surfaces of the binary alloy Fe-Al, Journal of Physics: Condensed Matter, vol 14 no. 16 (2002), pp. 4145-4164 [10.1088/0953-8984/14/16/307] [abs].
  • Blum, V; Hammer, L; Heinz, K; Franchini, C; Redinger, J; Swamy, K; Deisl, C; Bertel, E, Structure of the c(2x2)-Br/Pt(110) surface, Physical Review B: Condensed Matter and Materials Physics, vol 65 no. 16 (2002) [10.1103/PhysRevB.65.165408] [abs].
  • Blum, V; Hammer, L; Meier, W; Heinz, K, Quantification of substitutional disorder and atomic vibrations by LEED - the role of parameter correlations, Surface Science, vol 488 no. 1-2 (2001), pp. 219-232 [10.1016/S0039-6028(01)01138-4] [abs].
  • Meier, W; Blum, V; Hammer, L; Heinz, K, Equilibration of stoichiometrically distorted Fe1-xAlx(100) surfaces, Journal of Physics: Condensed Matter, vol 13 no. 9 (2001), pp. 1781-1791 [10.1088/0953-8984/13/9/301] [abs].
  • Blum, V; Heinz, K, Fast LEED intensity calculations for surface crystallography using Tensor LEED, Computer Physics Communications, vol 134 no. 3 (2001), pp. 392-425 [10.1016/S0010-4655(00)00209-5] [abs].
  • Blum, V; Hammer, L; Meier, W; Heinz, K; Schmid, M; Lundgren, E; Varga, P, Segregation and ordering at Fe1-xAlx(100) surfaces a model case for binary alloys, Surface Science, vol 474 no. 1-3 (2001), pp. 81-97 [10.1016/S0039-6028(00)00987-0] [abs].
  • Walter, S; Blum, V; Hammer, I; Muller, S; Heinz, K; Giesen, M, The role of an energy-dependent inner potential in quantitative low-energy electron diffraction, Surface Science, vol 458 no. 1-3 (2000), pp. 155-161 [10.1016/S0039-6028(00)00433-7] [abs].
  • Blum, V; Rath, C; Muller, S; Hammer, L; Heinz, K; Garcia, JM; Ortega, JE; Prieto, JE; Hernan, OS; Gallego, JM; de Parga, ALV; Miranda, R, Fe thin-film growth on Au(100): A self-surfactant effect and its limitations, Physical Review B: Condensed Matter and Materials Physics, vol 59 no. 24 (1999), pp. 15966-15974 [10.1103/PhysRevB.59.15966] [abs].
  • Hammer, L; Graupner, H; Blum, V; Heinz, K; Ownby, GW; Zehner, DM, Segregation phenomena on surfaces of the ordered bimetallic alloy FeAl, Surface Science, vol 412-13 (1998), pp. 69-81 [10.1016/S0039-6028(98)00370-7] [abs].
  • Reuter, K; Vamvakas, JA; Saldin, DK; Blum, V; Ott, M; Wedler, H; Doll, R; Heinz, K, Extending holographic LEED to ordered small-unit-cell superstructures, Physical Review B: Condensed Matter and Materials Physics, vol 58 no. 7 (1998), pp. 4102-4110 [10.1103/PhysRevB.58.4102] [abs].
  • Blum, V; Rath, C; Castro, GR; Kottcke, M; Hammer, L; Heinz, K, Ordered and disordered rippling in the CoAl(110)-(1x1) surface, Surface Review and Letters, vol 3 no. 3 (1996), pp. 1409-1415 [10.1142/S0218625X96002424] [abs].
  • Blum, V; Brugger, A; Nixon, AP; Gallon, TE, The Auger (autoionization) spectra excited by argon and neon ion bombardment of a magnesium surface, Journal of Physics: Condensed Matter, vol 6 (1994), pp. 9677-9677 [abs].