Publications of Volker Blum

Journal Article (29)

2012
Journal Article
X. Ren, 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).
2011
Journal Article
A. Tkatchenko, M. Rossi, V. Blum, J. Ireta and M. Scheffler: Unraveling the Stability of Polypeptide Helices: Critical Role of van derWaals Interactions. Physical Review Letters 106, 118102 (2011).
Journal Article
T. Auckenthaler, 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).
2010
Journal Article
P. Havu, 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.
Journal Article
M. Rossi, V. Blum, P. Kupser, G.von Helden, F. Bierau, K. Pagel, G. Meijer and M. Scheffler: Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not? The Journal of Physical Chemistry Letters 1 (24), 3465–3470 (2010).
2009
Journal Article
V. Havu, 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).
Journal Article
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. Computer Physics Communications 180, 2175–2196 (2009).
2007
Journal Article
Y. Zhang, V. Blum and K. Reuter: Accuracy of first-principles lateral interactions: Oxygen at Pd(100). Physical Review B 75 (23), 235406 (2007).
Journal Article
P. Kostelník, 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).

Conference Paper (1)

2014
Conference Paper
C. Baldauf, 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.): <span style="font-style: normal; font-weight: normal"><span class='author_name'>T.E. Simos</span></span> <span style="font-style: normal; font-weight: normal"><span class='author_name'>Z. Kalogiratou</span></span> and <span style="font-style: normal; font-weight: normal"><span class='author_name'>T. Monovasilis</span></span> (AIP Conference Proceedings). AIP Publishing, Melville, NY, 119–120 (2014).

Poster (1)

2014
Poster
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