Dr. Volker Blum

Email blum at fhi-berlin.mpg.de

New affiliation starting September 2013:
Associate Professor of Materials Science
MEMS Department · Center for Materials Genomics
Duke University

1111 Hudson Hall
Box 90300
Durham, NC 27708

I am a computational physicist, looking to translate state-of-the-art theory of condensed matter into actual predictions of material properties. Welcome to my pages.

My primary research focus is the prediction, from quantum-mechanical first principles, of the structure, stability, dynamics and spectroscopy of condensed matter - for materials, and for (bio)molecular systems. On the methodological side, an essential enabler for this work is the "Fritz Haber Institute ab initio molecular simulations" (FHI-aims) code package for an efficient, accurate density functional theory and beyond treatment of non-periodic and periodic systems, of which I am the principal developer and coordinator. Currently, my main application focus is on the structure, dynamics and computational spectroscopy (infrared) of peptide biomolecules, and also ongoing work in surface science (surface reconstruction).

The above development interests are always driven by specific scientific (application) needs. For instance, the necessity to handle large computational loads for biomolecules or for large metallic surfaces sparked the ELPA massively parallel eigenvalue solver library, originally within FHI-aims. Thanks to a consortium funded by the German Federal Ministry of Research and Education (BMBF) for three years, this code is now also available as a separate, open-source library.
Volker Blum

Latest news:

September 2013: I will be joining Duke University as an Associate Professor of Materials Science. This is very exciting news. Just to be clear, my role in FHI-aims will continue as always and, if anything, I plan to enhance it over time. And of course, the bulk of the development work happens in the Theory Department at FHI, which will also continue as always. I am lucky to be starting with a "nuclear" group already in September, so continuity is guaranteed.

July 2013: Lydia's PRL (open access link) on "Thermodynamic equilibrium conditions of graphene films on SiC" is accepted.

May 2013: Nadja Heine's JACS on protonated water clusters is accepted, with ab initio MD infrared spectra and analysis by Mariana.

April 2013: Mariana's paper on the cross-over to stable helical secondary structure with chain length and temperature in Polyalanine-based peptide chains is accepted.

April 2013: Carsten's paper on ion-peptide interactions near proline-containing turns is accepted. (preprint here)

Selected publications:
Full list of publications, (roughly) by subject

Co-organized conferences and workshops:

Hands-On Tutorial: DFT and beyond: Computational materials science for real materials 2013
Density functional theory and beyond with numeric atom-centered orbitals (August 28-31, 2012)
Hands-On Tutorial: DFT and beyond - towards a first-principles understanding of materials properties and function 2011
Psi-k Conference 2010 (in local organization)
Isolated Biomolecules and Biomolecular Interactions (IBBI) 2010
FHI-aims Users' and Developers' Meeting 2010
Hands-On Tutorial: DFT and beyond - towards a first-principles understanding of materials properties and function 2009

Awards and Honors

Senior Fellow at IPAM (UCLA) Spring Program, March-June 2011 Navigating Chemical Compound Space for Materials and Bio Design
Invited participant at KITP (UCSB) program, October-December 2009 Excitations in Condensed Matter: From Basic Concepts to Real Materials
Staedtler Award for Outstanding PhD thesis (2002)
State of Bavaria Grant for Outstanding Students (1990-1996)

Some upcoming invited talks (2013):

June 2013: Workshop: Stabilized Noble Metal Nanoparticles, Helsinki
June 2013: Telluride Workshop: Thermal Transport at the Nanoscale
September 2013: Fall Meeting of the American Chemical Society

Teaching at Technical University Berlin

2012: Exercise Class: Theoretical Solid State Physics I&II
2010: Concepts in Computational Materials Science
2008: "Theoretische Festkörperphysik I,II"
(Theoretical Solid State Physics I, II)
Materials and notes (full pdf of all blackboard notes)
can be found by following this link.

2004 - : Scientist, Fritz-Haber Institut der MPG
Berlin, Germany
with Prof. Matthias Scheffler

Development of FHI-aims ("Ab initio molecular simulations"): A full potential, all-electron "DFT and beyond" code package based on numeric atom-centered basis functions
Structure and stability of bio-relevant molecules
Surface structure, energetics, and reconstruction

2002 - 2004: Postdoctoral Researcher, National Renewable Energy Laboratory
Golden, Colorado, USA
with Dr. Alex Zunger

Conformational energetics and statistical mechanics of metal alloys: Mixed-basis cluster expansion theory
Ground states and thermodynamics of bcc-based refractory alloys

1996 - 2001: Research Assistant, University of Erlangen-Nürnberg
Erlangen, Germany
with Prof. Klaus Heinz

Theory of low-energy electron diffraction
Atomic structure of binary alloy surfaces: Fe1-xAlx(100), CoAl(100)/(110)/(111)
Development of the TensErLEED code package for quantitative low-energy electron diffraction
Structure determination of adsorbate systems on metallic surfaces: Fe/Au(100), Br/Pt(110)

1993 : Research project, University of York
Heslington, York, England
with Dr. Tom Gallon

Ion-excited Auger electron spectroscopy of a Magnesium surface