Publications of Volker Blum

Ren, X.; Rinke, P.; Blum, V.; Wieferink, J.; Tkatchenko, A.; Sanfilippo, A. G.; 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 14 (5), 053020 (2012)

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 106, 118102 (2011)

Auckenthaler, T.; Blum, V.; Bungartz, H.-J.; Huckle, T.; Johanni, R.; Krämer, L.; Lang, B.; Lederer, H.; Willems, P. R.: Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations. Parallel Computing 37 (12), pp. 783 - 794 (2011)

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 82 (161418(R)) (2010)

Rossi, M.; Blum, V.; Kupser, P.; Helden, G. v.; 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? The Journal of Physical Chemistry Letters 1 (24), pp. 3465 - 3470 (2010)

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 228 (22), pp. 8367 - 8370 (2009)

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. Computer Physics Communications 180, pp. 2175 - 2196 (2009)

Zhang, Y.; Blum, V.; Reuter, K.: Accuracy of first-principles lateral interactions: Oxygen at Pd(100). Physical Review B 75 (23), 235406, pp. 1 - 14 (2007)

Kostelník, P.; Seriani, N.; Kresse, G.; Mikkelsen, A.; Lundgren, E.; Blum, V.; Sikola, T.; Varga, P.; Schmid, M.: The Pd(1 0 0)-(√5 x √5)R27°-O surface oxide: A LEED, DFT and STM study. Surface Science 601 (6), pp. 1574 - 1581 (2007)

Baldauf, C.; Ropo, M.; Blum, V.; Scheffler, M.: How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides. In: Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2014: (ICCMSE 2014), pp. 119 - 120 (Eds. Simos, T. E.; Kalogiratou, Z.; Monovasilis, T.). International Conference of Computational Methods in Sciences and Engineering 2014: (ICCMSE 2014), Athens, Greece, April 04, 2014 - April 07, 2014. AIP Publishing, Melville, NY (2014)

Baldauf, C.; Schubert, F.; Pagel, K.; Warnke, S.; Rossi, M.; Salwiczek, M.; Koksch, B.; Helden, G. v.; Blum, V.: Is there a Beta-Peptide Equivalent of the Alpha-Helix? Biophysical Society, 58th Annual Meeting, San Francisco, CA, USA (2014)