Publications of Volker Blum

Ren, X., P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A.G. Sanfilippo, K. Reuter and M. Scheffler: 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).

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

Tkatchenko, A., M. Rossi, V. Blum, J. Ireta and M. Scheffler: Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions. Physical Review Letters 106, 118102 (2011).

Havu, P., V. Blum, V. Havu, P. Rinke and M. Scheffler: Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory. Physical Review B, in press.

Rossi, M., V. Blum, P. Kupser, G.von Helden, F. Bierau, K. Pagel, G. Meijer and M. Scheffler: 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), 3465–3470 (2010).

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).

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).

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

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

Baldauf, C., M. Ropo, V. Blum and M. Scheffler: 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). (Eds.): T.E. Simos, Z. Kalogiratou, and T. Monovasilis. (AIP Conference Proceedings, Vol. 1618). AIP Publishing, Melville, NY, 119–120 (2014).

Baldauf, C., F. Schubert, K. Pagel, S. Warnke, M. Rossi, M. Salwiczek, B. Koksch, G.von Helden and V. Blum:

Kokott, S., V. Blum and M. Scheffler: Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function., in press.