THE CONFERENCE || April 21 - 23, 2006

This three-day conference will focus on Density Functional Theory (DFT) and Transmission Electron Microscopy (TEM) with the intention of bringing together these two communites. The conference is dedicated to Karlheinz Schwarz (DFT) and Bernard Jouffrey (TEM) on the occasion of their respective birthdays, which we will celebrate at the conference dinner. The conference will follow two days of separate workshops for the two fields.

The workshops and the conference will be held at the Vienna University of Technology, conveniently located in the city center.


Friday, April 21, 2006

08:00 Registration
08:45 Intro / Welcome
09:00 Lucia Reining
The inverse dielectric function - theoretical approaches and contributions to theory from experiment
09:35 Matthias Scheffler
Towards an exact treatment of exchange and correlation
10:10 Börje Johansson
Actinides Under High Pressure
10:35 Coffee
11:10 John J. Rehr
Real Space Calculations of Electron-Energy Loss Spectra
11:45 Marco Schowalter
Computation of mean inner Coulomb potentials for technological important semiconductors, Au and amorphous carbon
12:10 David Eustace
ELNES as a Probe of Magnetic Order
12:35 Lunch
14:00 Frank de Groot
EELS spectral shapes with the charge transfer multiplet approach
14:35 Mark Peter Oxley
Spectroscopic image formation in high resolution scanning transmission electron microscopy
15:00 Georg Madsen
Automated bandstructures. Finding the heavy Fermion material FeSb2 and the thermoelectric material LiZnSb.
15:35 Jun Yuan
Density Function Theory Guided Analytical Electron Microscopy in Nanomaterial Science
16:00 Isao Tanaka
First principles multi-electron calculations for L2,3 ELNES
16:35 Coffee
17:10 - 19:00 Poster

Saturday, April 22, 2006

09:00 Peter Blöchl
Analysis and Design of Materials-Processes for Future Transistors
09:35 Klaus Leifer
Quantitative transmission electron microscopy on III/V semiconductor
10:10 Thomas Gemming
Theory Based HRTEM Simulations of Hot and Ionic Materials
10:35 Coffee
11:10 Susanne Stemmer
Atomic resolution high-angle annular dark-field imaging of interfaces
11:45 Robert Friedrich Klie
Atomic resolution STEM and EELS analysis of defects and interfaces in functional nano-materials
12:10 Vincent Mauchamp
Ab initio simulation of the Electron Energy-Loss Near-Edge Structures at the Li K-edge in Li, Li2O and LiMn2O4
12:35 Lunch
14:15 Helmut Eschrig
Orbital Polarization in Density Functional Theory
14:50 Stefaan Cottenier
Magnetic exchange interactions in magnetite
15:15 Monique Body
Ab initio calculations of 27Al quadrupolar parameters in fluoroaluminates
15:40 Virginie Serin
Probing magnetic properties of nanostructures using EELS
16:15 Coffee
16:50 Manu Perez-Mato
Complex structural instabilities in ferroelectrics
17:25 Xavier Rocquefelte
The optical channel concept: a way to interpret the dielectric function
17:50 Lijun Wu
Charge distribution in MgB2
18:25 Dinner

Sunday, April 23, 2006

09:00 Eric Shirley
Modeling excitation spectra of solids for electron scattering and other probes
09:35 Nathalie Vast
Electronic excitations: ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO2 and cuprous oxide Cu2O
10:00 Sam Trickey
Orbital-Free Density Functionals and Density Models for Driving Molecular Dynamics
10:35 Coffee
11:10 David Singh
Electronic Structure of Novel Oxides
11:45 Jan Rusz
Cancellation of probe effects in polarised positron annihilation experiment
12:10 Giulio Monaco
Coherent double-plasmon excitations in aluminum studied by inelastic x-ray scattering
12:35 Gianluigi Botton
Chemical Bonding and Electronic Structure of Solids with Electron Energy Loss Near-Edge Structures
13:10 Closing Remarks
14:00 Strauss City Walk (optional)


Conference Dinner

Greifenstein The conference dinner will take place on Saturday 22nd April on Greifenstein Castle featuring a knight's dinner moderated by Max de Vime. Transportation will be organised directly from the conference site.

Strauss City Walk (optional)

Dr. Eduard
Strauss Strauss City Walk (optional)
On Sunday right after the conference ends, you have the rare opportunity to join a city walk guided by Eduard Strauss, descendant of the Strauss Family, showing you places in the city center related to the history of the Strauss Dynasty. While walking from site to site, you will be presented with music from his family and comments from the family member himself.

Price: € 20,-
Duration: approx. 2 hours

If you are interested in this Strauss City Walk please send your interest to the conference office, as there is only a limited number of participants possible!!!!

DFTEM 2006 - bringing together two communities
concept and by || institute of art, science and technology

This conference is organized by the association Physicae et chimicae solidorum amici in cooperation with the Institute of Materials Chemistry and the Institute for Solid State Physics of the Vienna University of Technology (TU Wien).

with support of Wien Kultur, the bm:bwk, EMS and FEI company