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The ELPA Library - Scalable Parallel Eigenvalue Solutions for Electronic Structure Theory and Computational Science
Authors: Marek, Andreas; Blum, Volker; Johanni, Rainer; Havu, Ville; Lang, Bruno; Auckenthaler, Thomas; Heinecke, Alexander; Bungartz, Hans-Joachim; Lederer, Hermann
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Î¨K Newsletters & Highlights
Issue / Number: 120
Sequence Number of Article: 28 pp.
Document Type: Article
ID: 673276.0


Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory
Authors: Havu, Paula; Blum, Volker; Havu, Ville; Rinke, Patrick; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2010-10-25
Title of Journal: Physical Review B
Volume: 82
Sequence Number of Article: 161418(R)
Document Type: Article
ID: 502392.0


Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?
Authors: Rossi, Mariana; Blum, Volker; Kupser, Peter; Helden, Gert van; Bierau, Frauke; Pagel, Kevin; Meijer, Gerard; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: The Journal of Physical Chemistry Letters
Volume: 1
Issue / Number: 24
Start Page: 3465
End Page: 3470
Document Type: Article
ID: 533815.0


Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions
Authors: Havu, Ville; Blum, Volker; Havu, Paula; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2009-08-21
Title of Journal: Journal of Computational Physics
Volume: 228
Issue / Number: 22
Start Page: 8367
End Page: 8370
Document Type: Article
ID: 434349.0


Ab initio molecular simulations with numeric atom-centered orbitals
Authors: Blum, Volker; Gehrke, Ralf; Hanke, Felix; Havu, Paula; Havu, Ville; Ren, Xingou; Reuter, Karsten; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2009-06-24
Title of Journal: Computer Physics Communications
Volume: 180
Start Page: 2175
End Page: 2196
Document Type: Article
ID: 379901.0


Accuracy of first-principles lateral interactions: Oxygen at Pd(100)
Authors: Zhang, Yongsheng; Blum, Volker; Reuter, Karsten
Date of Publication (YYYY-MM-DD): 2007-06-06
Title of Journal: Physical Review B
Volume: 75
Issue / Number: 23
Start Page: 235406-1
End Page: 235406-14
Document Type: Article
ID: 315477.0


The Pd(1 0 0)-(√5 x √5)R27°-O surface oxide: A LEED, DFT and STM study
Authors: Kostelník, Petr; Seriani, Nicola; Kresse, Georg; Mikkelsen, Anders; Lundgren, Edvin; Blum, Volker; Sikola, Tomas; Varga, Peter; Schmid, Michael
Date of Publication (YYYY-MM-DD): 2007-01-25
Title of Journal: Surface Science
Volume: 601
Issue / Number: 6
Start Page: 1574
End Page: 1581
Document Type: Article
ID: 337769.0