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Research Group "Atomistic Modelling and Design of Materials, Montanuniversität Leoben"
(Univ.Prof. Mag. Dr. Dr. h.c. Claudia Ambrosch-Draxl)

Head of the research group:
Last name:Ambrosch-Draxl
First name(s):Claudia
Title (leading):Univ.Prof. Mag. Dr. Dr. h.c.
Institution:Montanuniversität Leoben
Organizational unit:Chair of Atomistic Modelling and Design of Materials
Street address:Franz-Josef-Strasse 18
Postal code:8700
Assignments to Research Areas:
Research area(s):
  • Material Physics
  • Solid State Physics
Assignments to Fields of Work According to the Austrian System of Science Areas:
Field(s) of work:
  • Materials physics (103018)
  • Solid state physics (103009)
Data Acquisition:
Date of the data acquisition:30.05.2011
Data acquisition period:from: 2005   up to including: 2009
Research Group at the Time of the Data Acquisition:
Scientific group members:
18 Persons
Priv.-Doz. Dr. Peter Puschnig
Dr. Matus Milko
Dr. Dmitrii Nabok
Dr. Lorenz Romaner
Mag. Christian Meisenbichler
Dr. Ake Weine Olofsson
Dr. Jürgen Spitaler
Dr. Stephan Sagmeister
Mag. Kathrin Glantschnig
Dr. Andrei Reyes-Huamantinco
MSci. Hojjat Gholizadeh
MSci. Maxim Popov
MSci. Rostam Golesorkhtabar
Dr. Hong Li
Dr. Yuhong Liu
Dr. Dominik Legut
Priv- Doz. Dr. Pasquale Pavone
Daniel Lüftner
Percentage project-funded:95
Scientific Output in the Above Data Acquisition Period:
H-index of the group head:24
Number of publications:57
Five most important publications:
  1. M. A. Loi, J. Gao , F. Cordella, P. Blondeau, E. Menna, B. Bártová, C. Hébert, S. Lazard, G. A. Bottone, M. Milko, and C. Ambrosch-Draxl, Encapsulation of Conjugated Oligomers in Single Wall Carbon Nanotubes: Towards Nano-Hybrids for Photonic Devices, Adv. Mater. 22, 1635 (2010)
  2. Peter Puschnig, Stephen Berkebile, Alexander J. Fleming, Georg Koller, Konstantin Emtsev, Thomas Seyller, John D. Riley, Claudia Ambrosch-Draxl, Falko P. Netzer, and Michael G. Ramsey; Reconstruction of Molecular Orbital Densities from Photoemission Data, Science 326, 702 (2009).
  3. Gregor Hlawacek, Peter Puschnig, Paul Frank, Adolf Winkler, Claudia Ambrosch-Draxl, and Christian Teichert, Characterization of Step-Edge Barriers in Organic Thin-Film Growth, Science 321, 108 (2008).
  4. Priya Sony, Peter Puschnig, Dmitrii Nabok, and Claudia Ambrosch-Draxl, Importance of Van der Waals Interaction for Organic Molecule / Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype, Phys. Rev. Lett. 99, 176401 (2007).
  5. G. Koller, S. Berkebile, M. Oehzelt, P. Puschnig, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey, Intra- and Intermolecular Band Dispersion in an Organic Crystal, Science 317, 351 (2007).
  • Scientist of the month, FEMtech, 2005
  • Beller Lectureship for eminent physicists to speak at the annual March Meeting of the American Physical Society, 2008
  • Science Award of the Federal State of Styria, 2008
Five most important talks:
  1. C. Ambrosch-Draxl: Molecules on and in Surfaces: A Theorist's Perspective, Plenary talk at the 27rd European Conference on Surface Science, ECOSS 27, Groningen, The Netherlands, August 29 - September 3, 2010
  2. C. Ambrosch-Draxl: Atomistic Modeling of Growth and Characterization of Organic Films, Keynote talk at the Bunsentagung 2010, Bielefeld, Germany, May 13-15, 2010
  3. C. Ambrosch-Draxl: Theoretical challenges towards a quantitative description of organic thin film growth and organic/inorganic interfaces, Invited talk at the APS March Meeting 2010, Portland, USA, March 15-19, 2010
  4. C. Ambrosch-Draxl: Light-emitting nono-hybrids: A first-principles study, Invited talk at the E-MRS 2009 Spring Meeting, Strasbourg, France, June 8-12, 2009
  5. C. Ambrosch-Draxl: First-principles approaches towards organic film growth, Invited talk at the Spring Meeting of the German Physical Society, Dresden, March 22-27, 2009
Projects and Funding Granted in the Above Data Acquisition Period:
University funds:
  • Universität Leoben:
    Mittel für Computercluster
Competitive projects:
  • FWF:
    Nano-Hybrids for Photonic Devices (NaPhoD)
    Laufzeit: 2007 - 2011; Mittel: 208 kEuro
  • FWF:
    Ab-initio study of organic films (NFN)
    Laufzeit: 2006 - 2012; Mittel: 623 kEuro
  • FWF:
    Massive Transformation - Experiments and Simulations, Project leader: D. Fischer
    Laufzeit: 2008 - ; Mehrere Partner
  • FWF:
    Vanadium ladder compounds: From first principles to Quantum Monte Carlo simulations
    Project leader: H. G. Evertz, TU Graz, in collaboration with C. Ambrosch-Draxl
    Laufzeit: 2002 - 2006; Mehrere Partner
  • FWF:
    DFT beyond the ground state,
    Project leader: C. Ambrosch-Draxl
    Laufzeit 2003 - 2007; Mittel: 444 kEuro
  • FFG:
    AtoMat - Atomistic Approaches towards Materials Design
    Laufzeit: 2009 - 2012; Mittel: 218 kEuro
  • EU:
    Laufzeit: 2009 - 2010; Mittel: 73 kEuro
  • EU:
    EXCITING - First-principles approach towards the description of optical properties of solids
    Laufzeit: 2002 - 2006; Mittel: 282 kEuro
  • Land Steiermark (Zukunftsfonds):
    Simulation of Phase Diagrams of Alloys (SimPhase)
    Laufzeit: 2007 - 2009; Mittel: 95 KEuro
  • Land Steiermark (Zukunftsfonds):
    Simulation of Defect Chemistry and Transport Properties of Complex Oxides (SimOx)
    Laufzeit: 2007 - 2009; Mittel: 50 kEuro
  • Land Steiermark:
    Optimization and Parallelization of the Program Package EXC!TING (SimEx)
    Laufzeit: 2007 - 2009; Mittel: 115 kEuro
  • FFG / COMET:
    Martensite - Fundamentals and Constitutive Equations
    Laufzeit: 2008 - 2012; Mehrere Partner
  • FFG / COMET:
    Methods for Interface Engineering
    Laufzeit: 2008 - 2011; Mehrere Partner
  • FFG / COMET:
    Properties of iron based alloys investigated by ab-initio techniques
    Laufzeit: 2008 - 2011; Mehrere Partner
  • Regionalförderung Land Steiermark / EU:
    Hochleistungsparallelrechner zum Materialdesign
    Laufzeit: 2006 - 2008; Mittel: 205 kEuro
  • Regionalförderung Land Steiermark / EU:
    High Performance Computing
    Laufzeit: 2008; Mittel: 294 kEuro
Research Topics:
Current research topics:
  • Methodenentwicklung im Rahmen der Dichtefunktionaltheorie und Vielteilchenstörungstheorie
  • optoelektronische Eigenschaften und Wachstum von organischen Halbleitern
  • van der Waals - Wechselwirkung
  • Kohlenstoff-Nanostrukturen
  • strukturelle und elastische Eigenschaften von Metalllegierungen
Future topics (next 5 years):
  • Organisch/anorganische Hybridstrukturen
  • Anregungen und Quantentransport in Nanostrukturen
Teaching and Research Mobility in the Above Data Acquisition Period:
Doctor's theses:
3 doctor's theses
  1. D. Nabok: Cohesive Properties of Organic Crystals and Organic/Metal Interfaces: A Density-Functional Study Including vdW Interactions, MU Leoben, 2009
  2. S. Sagmeister: Excitonic Effects in Solids: Time-Dependent Density Functional Theory versus the Bethe-Salpeter Equation, Universität Graz, 2009
  3. Jürgen Spitaler: Ab-initio Calculation of the Vanadium Ladder Structures NaV2O5, CaV2O5,and MgV2O5, Universität Graz, 2006
Diploma and master theses:
1 thesis
  1. Christian Meisenbichler: Three-dimensional Process and Device Simulation, Universität Graz, 2005
International networking:
  • W. Olovsson (incoming), 2010, Kyoto University
  • D. Legut (incoming), 2009, Univ. Uppsala
  • P. Pavone (incoming), 2009, Kopenhagen
  • H. Li (incomig) 2009, Central Iron and Steel Research Institute, Beijing
  • R. Gholesorktabar (incoming), 2009, Isfahan Univ. of Technology
  • H. Gholizadeh (incoming), 2008, Isfahan Univ. of Technology
  • M. Popov (incoming); 2008, Univ. Krasnojarsk
  • A. Reyes-Huamantinco (incoming), 2008, Univ. Clausthal
  • M. Milko (incoming), 2007, Univ. Bratislava
  • D. Nabok (incoming), 2006, Univ. Donjetsk
  • L. Pardini (incoming), 2009-2010, (outgoing) Univ. Pisa
  • A. Tavana (incoming & outgoing) 2009-2010, Sharif Univ. Teheran
  • M. Chakraborty (incoming) Univ. Mumbai, 2007-2009 (outgoing) Univ. Phang
  • P. Sony (incoming); Indian Inst. of Techn. Bombay, 2006-2008 (outgoing) Brown Univ.
  • H. Zhang (incoming), Chin. Acad. of Sci., Shenyang, 2007-2008 (outgoing) Shanghai
  • A. Eiguren (incoming): 2005-2007, (outgoing) Univ. Bilbao
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