International Conference on
Applied Density Functional Theory
January 14-17, 2001

dedicated to Karlheinz Schwarz
on occasion of his 60th birthday

Honorary Chairman: Walter Kohn

Scientific Program

January 14
January 15
January 16
January 17


The Conference
Conference Book
Information Organization

Program - Talks

Talks - Posters
Saturday, January 13, 2000

    16.00 18.00 Registration
    18.00       Welcome reception

Sunday, January 14, 2000
    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

    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

    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)
    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

    Chairman: Werner Weber
    9.00  9.45  Peter Blöchl
                Insights on the Dielectric Breakdown in
                Transistors from Density Functional
    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
    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

Wednesday, January 17, 2000

    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
    15.55 16.20 J. Spencer Braithwaite
                A computational study of the high voltage
                LixCoyMn4-yO8 cathode material
    16.20       Closing remarks

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