Publications of Volker Blum

All genres

Journal Article (29)

2012

Journal Article

Ren, Xinguo, Patrick Rinke, Volker Blum, Jürgen Wieferink, Alexandre Tkatchenko, Andrea G. Sanfilippo, Karsten Reuter and Matthias Scheffler: Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions.

MPG.PuRe

DOI

publisher-version

2011

Journal Article

Auckenthaler, T., Volker 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.

MPG.PuRe

DOI

Journal Article

Tkatchenko, Alexandre, Mariana Rossi, Volker Blum, Joel Ireta and Matthias Scheffler: Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions.

MPG.PuRe

DOI

publisher-version

2010

Journal Article

Havu, Paula, Volker Blum, Ville Havu, Patrick Rinke and Matthias Scheffler: Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory.

MPG.PuRe

DOI

publisher-version

Journal Article

Rossi, Mariana, Volker Blum, Peter Kupser, Gert von Helden, Frauke Bierau, Kevin Pagel, Gerard Meijer and Matthias Scheffler: Secondary Structure of Ac-Ala_n-LysH⁺ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?

MPG.PuRe

DOI

publisher-version

2009

Journal Article

Blum, Volker, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xingou Ren, Karsten Reuter and Matthias Scheffler: Ab initio molecular simulations with numeric atom-centered orbitals.

MPG.PuRe

Journal Article

Havu, Ville, Volker Blum, Paula Havu and Matthias Scheffler: Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions.

MPG.PuRe

2007

Journal Article

Kostelník, Petr, Nicola Seriani, Georg Kresse, Anders Mikkelsen, Edvin Lundgren, Volker Blum, Tomas Sikola, Peter Varga and Michael Schmid: The Pd(1 0 0)-(√5 x √5)R27°-O surface oxide: A LEED, DFT and STM study.

MPG.PuRe

DOI

Journal Article

Zhang, Yongsheng, Volker Blum and Karsten Reuter: Accuracy of first-principles lateral interactions: Oxygen at Pd(100).

MPG.PuRe

DOI

pre-print

Conference Paper (1)

2014

Conference Paper

Baldauf, Carsten, Matti Ropo, Volker Blum and Matthias Scheffler: How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides.

(International Conference of Computational Methods in Sciences and Engineering 2014: (ICCMSE 2014), Athens, Greece, Apr 2014).

MPG.PuRe

DOI

Poster (1)

2014

Poster

Baldauf, Carsten, Franziska Schubert, Kevin Pagel, Stephan Warnke, Mariana Rossi, Mario Salwiczek, Beate Koksch, Gert von Helden and Volker Blum: Is there a Beta-Peptide Equivalent of the Alpha-Helix?

(Biophysical Society, 58th Annual Meeting, San Francisco, CA, USA, Feb 2014).

MPG.PuRe

DOI