International Conference on
Applied Density Functional Theory
Vienna/Austria
dedicated to Karlheinz Schwarz
on occasion of his 60th birthday
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International Conference on Vienna/Austria dedicated to Karlheinz Schwarz on occasion of his 60th birthday |
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Scientific Program Talks Posters Review January 14 January 15 January 16 January 17 Venue The Conference Conference Book Information Organization Vienna |
Program - TalksTalks - Posters
Saturday, January 13, 2000
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16.00 18.00 Registration
18.00 Welcome reception
Sunday, January 14, 2000
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Chairman: Peter Blaha
8.00 9.15 Registration
9.15 9.30 Welcome address by the rector of the
Vienna University of Technology
Peter Skalicky
9.30 10.30 Walter Kohn
Van der Waals Interactions between Large
Molecules and Clusters
10.30 11.00 Coffee break
11.00 11.25 Ann E. Mattson
An energy functional for surfaces
11.25 11.50 Rickard Armiento
Investigation of the Inverse Radius of the
Exchange Hole (a Local Exchange Energy Density)
for Two Simple Systems
11.50 12.15 Werner Weber
Towards a Gutzwiller Density Functional Theory:
Applications to Nickel ...
12.15 14.00 Lunch break
Chairperson: Helena Petrilli
14.00 14.45 Ole K. Andersen
Beyond linear methods: Band-structure trend in
cuprates and correlation with Tcmax.
14.45 15.10 Rudolf Zeller
Recent developments in the full-potential KKR
method
15.10 15.35 Coffee break
15.35 16.00 Paul Geerlings
Chemical Reactivity and DFT: some applications
16.00 16.25 Veronique Van Speybroeck
Ab inito study of some elemetary radical
reactions in the coke formation: Influence of
internal rotations on the reaction rates
16.25 16.50 Ewa Broclawik
Structural and electronic properties of
transition metal active sites in MFI framework
Monday, January 15, 2000
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Chairman: Ole K. Andersen
9.00 9.45 Dimitrios Papaconstantopoulos
The NRL-Tight-Binding Method
9.45 10.10 Helmut Eschrig
FPLO - a completely independent proof of
accuracy of WIEN97
10.10 10.35 Georg Madsen
APW+lo studies of sodalite
supported quantum dots
10.35 11.00 Coffee break
11.00 11.25 Nino Russo
Recent DFT applications on biomolecular systems
11.25 11.50 Karsten Reuter
Initial stages of the oxidation of the Ru(0001)
surface
11.50 12.15 Stefaan Cottenier
The influence of magnetic fields on
electric-field gradients
12.15 14.00 Lunch break
Chairman: Klaus Hermann
14.00 14.45 Borje Johansson
Electronic structure of Actinides
14.45 15.10 Lothar Fritsche
Spin-Orbit Coupling as Driving Mechanism for
Non-Collinear Spin-Order
15.10 15.35 Martin Divis
Semi-empirical and first principles study
of the crystal field acting on 4f states
in rare earth cuprates
15.35 16.00 Coffee break
16.00 18.00 Poster Session
Tuesday, January 16, 2000
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Chairman: Werner Weber
9.00 9.45 Peter Blöchl
Insights on the Dielectric Breakdown in
Transistors from Density Functional
Calculations
9.45 10.10 Pierre Carrier
Electronic and optical propertis of Si/SiO2
superlattices from first principles
10.10 10.35 Klaus Hermann
Influence of oxygen on structure and magnetic
properties of thin Fe layers on Cu(111):
FP-LAPW studies
10.35 11.00 Coffee break
11.00 11.25 Pavel Novak
Electronic Structure of Magnetite
11.25 11.50 Claudia Felser
Band structure calculations: A guide to finding
new compounds with colossal magnetoresistance
effects
11.50 12.15 Delphine Cabaret
Monoelectronic and multielectronic calculations
of the angular dependence of X-ray absorption
in FeS_2
12.15 14.00 Lunch break
Chairman: Karlheinz Schwarz
14.00 14.45 David Singh
A band structure view of some metallic
correlated oxides
14.45 15.10 Blanka Magyari-Köpe
Ab initio study of structural and thermal
properties of ScAlO3 perovskite
15.10 15.30 Coffee break
15.30 15.55 Volker Eyert
Embedded Peierls instability in MoO2
15.55 16.20 Mojomir Sob
Energetics of iron along bcc-fcc transformation
path and its connection with the structure of
iron overlayers
18.00 Departure to restaurant (bus)
19.00 Gala-Dinner
to celebrate the 60th birthday of Karlheinz
Schwarz
Wednesday, January 17, 2000
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Chairman: David Singh
9.00 9.45 Roberto Car
Thermal and Dynamical Processes in Materials
from Density Functional Theory
9.45 10.10 Samir F.Matar
New hard materials within the B:C:N ternary
system, predicted within the DFT
10.10 10.35 Pavel Korzhavyi
Phase stabilities and structural relaxations in TiC1-x
10.35 11.00 Coffee break
11.00 11.25 Tetsuya Yamamoto
Materials design for the fabrication of p-type
ZnO by codoping method
11.25 11.50 Tomoyasu Aihara
Electronic Structure and Hydrogen Storage
Possibility of CsCl Type MgNi and MgPd
Intermetallic Compounds
11.50 12.15 Helena Petrilli
Phase diagrams of FeAl using ab initio
electronic structure calculations
12.15 14.00 Lunch break
Chairman: Peter Blöchl
14.00 14.45 Erich Wimmer
The Impact of Density Functional Theory on
Industrial Research
14.45 15.10 Peter Puschnig
Conjugated Polymers for
electro-optical applications
15.10 15.30 Coffee break
15.30 15.55 Xavier Rocquefelte
First principle study of Lithium battery
materials
15.55 16.20 J. Spencer Braithwaite
A computational study of the high voltage
LixCoyMn4-yO8 cathode material
materials
16.20 Closing remarks
Sponsored by: 
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With Density Functional Theory into the 3rd Millenium ... | |