rotate_small.gif (35672 bytes)      Conference Program: Authors, Titles and Schedules   rotate_small.gif (35672 bytes)



Tuesday, 22 August 2000

15:00-20:00 Registration



Wednesday, 23 August 2000

08:00-08:35 Registration



Wednesday Morning Session, Parler room: Opening and Plenary
Chair: R.M. Nieminen

08:40-08:55 Welcome
09:00-09:50 M. Scheffler
The cutting edge: Surfaces and their role in materials' properties

Wednesday Morning Session, Baldung room: CORRELATED SYSTEMS
Chair: B.L. Gyorffy

10:00-10:30 W.E. Pickett, A. B. Shick, R. Weht
Coexistence of high temperature superconductivity and magnetism:
RuSr2GdCu2O8
10:30-11:00 Coffee
11:00-11:30 Antoine Georges
Introduction to dynamical mean field theory and prospects for
electronic structure calculations of correlated materials
11:30-11:45 M. Fleck, E. Pavarini, and O. K. Andersen
Electronic Structure of the striped phase in La2-x-yNdySrxCuO4
11:45-12:00 V. Drchal, J. Kudrnovský, and V. Janis
Dynamical electron correlations in transition metals and their alloys
12:00-12:15 K. Terakura, Z. Fang, K. Miura, J. Kanamori
Ferromagnetism and antiferromagnetism in double perovskites:
La2FeCrO6, Sr2FeMoO6 and Sr2FeWO6
12:15-12:30 Takeo Fujiwara, Michael Korotin, and Vladimir Anisimov
Long period orbital order with hole stripes in La7/8Sr1/8MnO3



Wednesday Morning Session, Parler room: SEMICONDUCTORS
Chair: R.M. Nieminen

10:00-10:30 Coffee
10:30-11:00 M. Hierlemann
Quantum chemical calculation in an industrial environment
11:00-11:30 U. Lindenfelt
Electronic structure of intrinsic and doped SiC
11:30-11:45 M. Bockstedte, A. Mattausch, and O. Pankratov
Boron diffusion in SiC: the role of intrinsic point defects
11:45-12:00 J. Pollmann, P. Krüger, W. Lu, and M. Rohlfing
Theory of structural and electronic properties of SiC surfaces
12:00-12:30 P. Blöchl
Hydrogen electrochemistry in SiO2 related to breakdown
of gate oxides

Wednesday Morning Session, Ratgeb room: POLYMERS
Chair: M. Springborg

10:00-10:30 H. Weiss, M. Boero and M. Parrinello
DFT as a versatile tool in industrial catalysis research
10:30-10:45 J.-W. van der Horst, P.A. Bobbert, M.A.J. Michels, G. Brocks, P.J. Kelly
Electronic and optical properties of conjugated polymers from first principles
10:45-11:00 C. Katan, P. Rabiller, M. Souhassou
Charge density analysis in molecular charge transfer complexes:
a comparison between experiment and PAW calculations
11:00-11:30 Coffee
11:30-12:00 M. Côté, Peter D. Haynes, and Carla Molteni
New polymers for optoelectronic applications
12:00-12:30 I. Frank
Chemical reactions induced by mechanical stress: ab-initio simulation


12:30-14:00 Lunch


Wednesday Afternoon Session, Baldung room: MATERIALS
Chair: J.L. Martins

14:00-14:15 Rossitza Pentcheva, Matthias Scheffler, and Kristen Fichthorn
Influence of substitutional adsorption on the initial growth of Co on Cu(001): a DFT-kMC study
14:15-14:30 B. Winkler, C. J. Pickard, V. Milman, G. Thimm
Systematic prediction of crystal structures and its application to
sp2-carbon polymorphs
14:30-15:00 G. Bihlmayer, Ph. Kurz, F. Förster, and S. Blügel
The FLAPW method applied to complex magnetic systems
15:00-15:30 Kristen A. Fichthorn
Island nucleation in thin-film epitaxy: a multi-scale study
15:30-16:00 Zhong Fang
Applications of ultrasoft pseudopotentials to 3d and 4d transition
metal oxides
16:00-16:30 Coffee

Wednesday Afternoon Session, Parler room: SURFACES
Chair: J. Hafner

14:00-14:30 Catherine Stampfl
Ab initio modelling of temperature-programmed desorption of molecules
from metallic surfaces
14:30-14:45 A. Groß, A. Eichler, J. Hafner, F. Kirchhoff, M.J. Mehl, and
D.A. Papaconstantopoulos
Ab initio derived tight-binding molecular dynamics simulation of O2/Pt(111):
new unified picture of the molecular adsorption process
14:45-15:00 M.V. Ganduglia-Pirovano, K. Reuter, M. Scheffler
Surface core-level shifts as a probe of the local overlayer structure:
O on Rh(111) and Ru(0001)-a DFT study
15:00-15:15 D. Ceresoli, M. Bernasconi, S. Iarlori, M. Parrinello, E. Tosatti
Two-membered silicon rings on a dehydroxylated surface of silica
15:15-15:30 T. T. Rantala,T. S. Rantala, and V. Lantto
Surface relaxation and electronic structure of SnO2 (110) surface
15:30-16:00 Alexander Bogicevic
Atomistic concepts in epitaxial growth
16:00-16:30 Coffee

Wednesday Afternoon Session, Ratgeb room: BAND STRUCTURE METHODS
Chair: R. Zeller

14:00-14:30 O.K. Andersen and T. Saha-Dasgupta
Muffin tin orbitals of arbitrary order (NMTOs)
14:30-15:00 T. Saha-Dasgupta and O. K. Andersen
Tight-binding modeling and generation of first-principles Wannier-like orbitals using the new NMTO scheme
15:00-15:30 L. Vitos, H. L. Skriver, and J. Kollar
Application of the exact muffin-tin orbitals theory
15:30-15:45 Helmut Eschrig, Klaus Koepernik
Density functional theory of low temperature phase diagrams:
magnetism in the [Fe(Mn)](1-x)Alx system
15:45-16:00 Elisabeth Sjöstedt and Lars Nordström
A cautious linearization of the full-potential APW method
16:00-16:30 Coffee

Wednesday Late Afternoon Session, Baldung room: NANOSTRUCTURES/QUANTUM DOTS
Chair: A. Rubio

16:30-17:00 A.J. Williamson, A. Franceschetti, and A. Zunger
Calulations of multiple excitons in InAs quantum dots
17:00-17:15 J. M. Pacheco, José Luís Martins
First principles Monte-Carlo optimization of geometries of large
alkali clusters
17:15-17:30 Saroj K. Nayak
Exploring magnetism at the nanoscale with electronic structure
calculations
17:30-18:00 T. N. Todorov, A. P. Sutton, and J. Hoekstra
Current-induced mechanical effects in atomic-scale conductors
18:00-18:30 D. Sánchez-Portal, E. Artacho, J. Junquera, J. M. Soler
P. Ordejón, A. García
Monatomic gold wires
18:30-19:00 Marco Buongiorno Nardelli
Theory of electronic and transport properties of carbon nanotubes

Wednesday Late Afternoon Session, Parler room: SURFACES
Chair: A. Kiejna

16:30-16:45 A. V. Ruban
Local equilibria in Fe/Ru(0001)
16:45-17:00 J. Gottschalck and B. Hammer
The adsorption of S and SH at Au(111)
17:00-17:30 Ali Alavi
Chemistry at metal surfaces from density-functional theory
17:30-17:45 Jose M. Soler, Emilio Artacho, and Gabriel Fabricius
Structure of the liquid silicon surface
17:45-18:00 J. Neugebauer, T. K. Zywietz, M. Scheffler, J. E. Northrup
Adatom kinetics on and below the surface: The presence of a novel
diffusion channel
18:00-18:30 Alessio Filippetti and Vincenzo Fiorentini
Theory and applications of the stress density
18:30-19:00 Yoshitada Morikawa and Kiyoyuki Terakura
Ab initio study of methanol synthesis over Zn-deposited Cu surfaces

Wednesday Late Afternoon Session, Ratgeb room: BAND STRUCTURE METHODS
Chair: G.M. Stocks

16:30-17:00 P. H. Dederichs, N. Papanikolaou, and R. Zeller
Conceptional improvements of the KKR method
17:00-17:30 Nicola Marzari and David Vanderbilt
Localized Wannier functions in extended systems: theory and applications
17:30-18:00 E. E. Krasovskii and W. Schattke
Electronic structure of bulk and semi-infinite crystals by the extended
LAPW-kp method
18:00-18:15 A. Mavromaras, A. Ponceau, I. Lado Tourińo, F. Tsobnang, J. Sticht, and E. Wimmer
Optimized basis sets in a full potential LMTO method
18:15-18:30 Marek Hytha, Jirí Vackár and Antonin Simunek
Core-level shifts within pseudopotential framework
18:30-18:45 Antonín Simunek and Jirí Vackár
Semicore states in all electron pseudopotentials: ground state properties
of NaCl
18:45-19:00 G. Theurich, N. A. Hill
General local spin density approximation for plane wave pseudopotential
calculations

Wednesday Evening Session

19:00-23:00 Food and Posters




Thursday, 24 August 2000



Thursday Morning Session, Parler room: Plenary
Chair: B. Johansson

08:30-09:25 N. Lang
DFT studies in molecular electronics



Thursday Morning Session, Baldung room: MATERIALS
Chair: M. Gillan

09:30-10:00 R. Martonák, C. Molteni, L. Colombo, M. Parrinello
Molecular dynamics with a classical pressure reservoir: simulation
of pressure-induced transformations in silicon clusters
10:00-10:30 Luciano Colombo
Science-based engineering of defects in silicon by tight-binding
molecular dynamics DFT studies in molecular electronics
10:30-11:00 Coffee
11:00-11:15 Rubén Pérez, Peter Gumbsch
Directional anisotropy in the cleavage fracture of silicon
11:15-11:30 W.Mannstadt, A.Canning, A.J. Freeman
Large scale computing and complex materials with the massive parallel
FLAPW method
11:30-12:00 G. Kresse
Fast all-electron ab-initio molecular dynamics
12:00-12:15 M. Ikeda, G. Kresse, and J. Hafner
First principles study of bi-layered ferroelectric perovskite materials
12:15-12:30 Na Sai, B. Meyer, and David Vanderbilt
Design of novel ferroelectric materials via compositional inversion
symmetry breaking

Thursday Morning Session, Parler room: MAGNETISM
Chair: B. Johansson

09:30-10:00 I. A. Abrikosov, B. Johansson, Mark van Schilfgaarde
Understanding the INVAR effect in Fe-Ni alloys
10:00-10:30 Coffee
10:30-11:00 J.B. Staunton, J. Poulter, B. Ginatempo, E. Bruno, D.D. Johnson
Spin fluctuations in nearly magnetic metals from ab-initio dynamical
spin susceptibility calculations
11:00-11:30 László Udvardi, László Szunyogh, Peter Weinberger
Ab-initio determination of the width of Bloch-wall in Fe
11:30-11:45 H. Ebert, M. Deng, and H. Freyer
Relativistic calculation of magnetic linear response functions
using the KKR-Green's function method
11:45-12:00 J. Zabloudil, R. Hammerling, P. Weinberger, C. Uiberacker
Magnetic anisotropy of Co on Cu(111) including relaxation effects
12:00-12:15 Sonia Frota-Pessôa
Exchange coupling from first principles in nonperiodi systems
12:15-12:30 J. Enkovaara, A. Ayuela, R.M. Nieminen, L. Nordström
Magnetic and orbital anisotropy in Ni2MnGa from first principles

Thursday Morning Session, Ratgeb room: INTERFACES
Chair: M. Finnis

09:30-10:00 S. Köstlmeier and C. Elsässer
Ab-initio investigation of metal/ceramic bonding: metal/spinel
interfaces
10:00-10:15 C. Elsässer, S. Nufer, A. G. Marinopoulos, T. Gemming,
W. Kurtz, S. Köstlmeier, and M. Rühle
Microscopic analysis of the rhombohedral twin grain boundary
in alumina
10:15-10:30 Kurt Scheerschmidt and Detlef Conrad
Modified empirical potentials for molecular dynamics modelling
of bonded interfaces
10:30-11:00 Alfredo Pasquarello
Atomic structure at the interface between silicon and its oxide
11:00-11:30 Coffee
11:30-11:45 Philip Lindan
Interfaces between oxides and aqueous solutions
11:45-12:00 Masanori Kohyama
Strength and fracture of SiC grain boundaries: Ab Initio tensile tests
12:00-12:30 Wielfried Sigle
Electron microscopy studies of grain boundary and interface structures


12:30-14:00 Lunch


Thursday Afternoon Session, Baldung room: CORRELATED-SYSTEMS
Chair: K. Terakura

14:00-14:15 P.Blaha, K.Schwarz, P.Novak
Charge distribution and EFGs in cuprates using LDA+U within the LAPW method
14:15-14:30 R. Tyer, W.M.Temmerman, Z. Szotek, H. Winter, and G.A.Gehring
Application of the self-interaction correction to LaMnO3 and CaMnO3
14:30-15:00 I. V. Solovyev
Aspects of charge, spin, and orbital ordering in manganites
15:00-15:30 A. Lichtenstein
Electronic structure of correlated systems: beyond LDA
15:30-15:45 Franca Manghi, Stefano Monastra, Catia Arcangeli
On-site correlation in the photoemission of transition metals
15:45-16:00 C.H. Patterson and M. Nicastro
Exchange coupling in manganites and cuprates
16:00-16:30 Coffee

Thursday Afternoon Session, Parler room: SURFACES
Chair: E. Wimmer

14:00-14:30 J. Nřrskov
Catalysis from first principles?
14:30-15:00 Hervé Toulhoat and Pascal Raybaud
Periodic trends and synergy effects in hydrodesulfurization catalysts:
recent findings based on electronic structure calculations
15:00-15:15 Sönke Lorenz, Matthias Scheffler, Axel Groß
Reactions on surfaces with neural networks
15:15-15:30 R. Heid and K.-P. Bohnen
First principles investigations of the lattice dynamics of
the Ru(0001) and O(1 x 1)/Ru(0001) surfaces
15:30-16:00 J. Kollár, L. Vitos, B. Johansson, H. L. Skriver
Stability of surfaces and small particles; surface, step, and kink
formation energies
16:00-16:30 Coffee

Thursday Afternoon Session, Ratgeb: SPECTROSCOPIES
Chair: H. Ebert

14:00-14:30 Josef Redinger
First-principles simulation of scanning tunneling microscopy and
spectroscopy
14:30-14:45 F. Máca, W.A. Hofer, J. Redinger
Comparison betwen ab-initio simulation and STM-images for Co/Pt(110)
surfaces
14:45-15:00 M. Woods, P. Strange, A. Ernst, and W. M. Temmerman
Relativistic theory of photoemission from magnetic surfaces
15:00-15:30 A T Paxton
Near edge structure in energy-loss spectroscopy of transition metal
nitrides: some many electron and magnetic effects using density
functional theory
15:30-16:00 N. Lorente and M. Persson
First principles calculations of single molecule vibrational
spectroscopy and microscopy
16:00-16:30 Coffee

Thursday Late Afternoon Session, Baldung room: MAGNETISM
Chair: J. Kübler

16:30-16:45 K. Schwarz, G. K. H. Madsen, and P. Blaha
Unusual magnetism in sodium or potassium electro sodalite
(SES or PES)
16:45-17:00 I. Turek
Exchange interactions in itinerant magnets
17:00-17:30 Mark R. Pederson
Molecular magnets: anisotropy energies and resonant tunneling
fields within DFT
17:30-18:00 S. Blügel, X. Nie, and G. Bihlmayer
Magnetic anisotropy in low dimensional systems
18:00-18:15 S. Heinze, Ph. Kurz, G. Bihlmayer, D. Wortmann, X. Nie,
S. Blügel, M. Bode, A. Kubetzka, O. Pietzsch, R. Wiesendanger
Resolving complex atomic-scale spin-structures by spin-polarized STM
18:15-18:30 V. Ledentu, D. Spisak, J. Hafner
Structure and magnetism of Fe/Ge multilayers
18:30-19:00 Stefano Baroni
Magnons in real materials from density functional theory

Thursday Late Afternoon Session, Parler room: SEMICONDUCTORS
Chair: P. Kratzer

16:30-17:00 J. Ortega, R. Pérez, and F. Flores
Electron correlation effects and dynamical fluctuations
at semiconductor surfaces: Sn/Si(111) and Sn/Ge(111)
17:00-17:15 P. Alippi, L. Colombo, A. Sieck, G. Seifert, T. Frauenheim
Boron related defects in silicon by density functional based
tight-binding simulations
17:15-17:30 M. Hakala, M. J. Puska, and R. M. Nieminen
First-principles calculations of interstitial B in Si
17:30-17:45 G. Brocks, J.H. Snoeier, P. J. Kelly, E. Zoethout,
H. J. W. Zandvliet, and B. Poelseman
The initial stages of growth on the Ge(001) surface: a joint
theoretical and experimental study
17:45-18:00 G. Schwarz, J. Neugebauer, and M. Scheffler
Point defects in supercells: convergence with respect to cell
size and charge compensation
18:00-18:30 Kurt Schroeder, Armin Antons, Ralf Berger, Stefan Blügel
Theory of surfactant-mediated growth
18:30-18:45 K. Seifert-Lorenz, J. Hafner, G. Kresse
Ab-initio MD of liquid Te and telluriumrich K-Te alloys
18:45-19:00 Fabio Bernardini and Vincenzo Fiorentini
Non-linear behavior of spontaneous polarization in III-V nitrides
alloys

Thursday Late Afternoon Session, Ratgeb room: LARGE-SYSTEMS
Chair: J. M. Soler

16:30-17:00 D.G. Pettifor, I.I. Oleinik, and D. Nguyen-Manh
Bond-order potentials: bridging the electronic to atomistic
modelling hierarchies
17:00-17:15 Takeo Hoshi and Takeo Fujiwara
Theory of Wannier states and order-N electronic structure calculations
17:15-17:30 A. Canning, W. Mannstadt, Wen-tong Geng, and A.J. Freeman
Parallelization of the FLAPW method and applications to large
systems
17:30-18:00 Pablo Ordejón
Numerical-atomic-orbitals DFT approach for large systems:
applications of SIESTA
18:00-18:30 Stefan Goedecker
Linear scaling methods for electronic structure calculations
18:30-19:00 D.R. Bowler, T.Miyazaki, and M.J.Gillan
Conquest: principles and applications of a linear scaling
DFT code



Thursday Evening Session

19:00-23:00 Food and Posters




Friday, 25 August 2000



Friday Morning Session, Parler room: Plenary
Chair: K. Schwarz

08:30-09:25 E.K.U. Gross
New directions in density functional theory



Friday Morning Session, Baldung room: SPECTROSCOPIES
Chair: P. Strange

09:30-10:00 I. Galanakis, M. Alouani, H. Dreyssé
Calculated X-ray magnetic circular dichroism of binary
alloys and surfaces
10:00-10:30 Coffee
10:30-11:00 Krister Karlsson, O. Gunnarsson, and O. Jepsen
Cuprate core-level line shapes for different Cu-O networks
11:00-11:30 Gerrit van der Laan
Configuration interaction effects in core-level dichroism
of magnetic materials
11:30-11:45 Walter R. L. Lambrecht and Sergey N. Rashkeev
Nonlinear optical response calculations in chalcopyrite
semiconductors and the relation to their band structures
11:45-12:00 Jeroen van den Brink, Eva Pavarini, Patrizia Benedetti,
Assunta Vigliante, Peter Wochner
Ab initio calculation of resonant X-ray scattering in manganites
12:00-12:30 S. Crampin, E. Arola, M. James, L. Calmels, J.E. Inglesfield
Calculation of second harmonic generation from magnetic interfaces

Friday Morning Session, Parler room: DENSITY FUNCTIONAL THEORY
Chair: K. Schwarz

09:30-10:00 Raffaele Resta
Macroscopic polarisation and electron localisation in extended systems
10:00-10:15 P. García-González, P. Sánchez-Friera, and R. W. Godby
Self-consistent calculations of the total energies of electron
systems using many-body theory
10:15-10:30 Stefan Kurth, John P. Perdew, Ales Zupan, Peter Blaha
Accurate density functional with correct formal properties:
A step beyond the generalized gradient approximation
10:30-11:00 L. Vitos, B. Johansson, J. Kollár, H. L. Skriver
Kinetic and exchange functionals in the local Airy gas approximation
11:00-11:30 Coffee
11:30-12:00 J.G. Snijders, F. Kootstra, P.L. de Boeij
Time dependent density functional theory in extended systems
12:00-12:15 Carsten A. Ullrich and Giovanni Vignale
Linewidth of collective intersubband transitions in quantum wells
12:15-12:30 Robert K. Nesbet
Orbital-functional theory as an exact N-electron model

Friday Morning Session, Ratgeb room: MOLECULAR & BIOLOGICAL SYSTEMS
Chair: F. Seno

09:30-10:00 B. Lesyng
Mesoscopic Poisson-Boltzmann and quantum-classical studies of
enzymatic-reaction
10:00-10:15 Joel Ireta, Jörg Neugebauer, Matthias Scheffler,
Arturo Rojo, Marcelo Galván
Strain induced phase transition of an alpha-helix: the interplay
between hydrogen bonds and peptide planarity
10:15-10:30 H. M. Petrilli, B. Ctortecka, W. Tröger, T. Butz
Electric field gradients in metal complexes with biological applications
10:30-11:00 Coffee
11:00-11:30 Ursula Röthlisberger
First-principles modeling of enzymes
11:30-12:00 Paolo Carloni
Drug-target interactions in anti-AIDS therapy: an ab initio approach
12:00-12:30 M.D. Segall, M.C. Payne, P.J. Eddershaw
An ab initio study of cytochrome P450 enzymes: understanding
and predicting drug metabolism


12:30-14:00 Lunch

Friday Afternoon Session, Baldung room: CORRELATED-SYSTEMS
Chair: R. Martin

14:00-14:15 E. Koch and Stefan Goedecker
Decay properties of the density matrix and Wannier functions
for interacting systems
14:15-14:30 H. Rosner, S.-L. Drechsler, K. Koepernik, R. Hayn, and H. Eschrig
The electronic structure of CuSiO3 - a possible candidate for
a new inorganic spin-Peierls compound?
14:30-15:00 O. Gunnarsson and J. Han
Resistivity of alkali-doped fullerenes: Lack of saturation at
high temperatures?
15:00-15:30 Abhijit Mookerjee, Tanusri Saha-Dasgupta
An augmented space recursive approach to the solution of the Hubbard model
15:30-16:00 S. Yu. Ezhov, V. I. Anisimov, D. I. Khomskii, G. A. Sawatzky
Orbital occupation, local spin and exchange interactions in V2O3
16:00-16:30 Coffee

Friday Afternoon Session, Parler room: SEMICONDUCTORS
Chair: M. Scheffler

14:00-14:30 P. Kratzer and M. Scheffler
From DFT studies to growth simulations: Modeling molecular
beam epitaxy of arsenide compound semiconductors
14:30-15:00 M. Pesola, Y. J. Lee, R.M. Nieminen, J. von Boehm
Oxygen-related defects in Si and GaAs
15:00-15:15 P. Wahnón, J. Fernández, and C. Tablero
Electronic structure calculations for new photovoltaic
materials
15:15-15:30 C.J. Fall, R. Jones, P. R. Briddon, S. Öberg
Electronic and vibrational properties of Mg- and O-related
complexes in GaN
15:30-16:00 Chris G. Van de Walle and J. Neugebauer
Properties of GaN surfaces: the role of hydrogen
16:00-16:30 Coffee

Friday Afternoon Session, Ratgeb: OPTIMISED EFFECTIVE POTENTIAL
Chair: E.K.U. Gross

14:00-14:30 Andreas Görling
Advances in DFT by treating exchange exactly
14:30-14:45 Andrzej Fleszar
Exact exchange (EXX) and GW calculations of the electronic
structure of semiconductors
14:45-15:00 Y.-H. Kim
Exact-exchange-based hybrid-method investigations of small
molecules
15:00-15:30 E. Engel, A. Höck, and R. M. Dreizler
Description of dispersion forces with implicit density functionals
15:30-16:00 Michael Seidl, John P. Perdew, Stefan Kurth
Strong-interaction limit of density functional theory:
its simplicity and its relevance for electron systems
16:00-16:30 Coffee

Friday Late Afternoon Session, Baldung room: MAGNETOELECTRONICS
Chair: H. Dreyssé

16:30-17:00 A. Barthélémy, J.M.De Teresa, A.Fert, J.P.Contour
F.Pailloux, J.L.Maurice, M.Bowen, A.Vaures
Magnetic tunnel junctions : experimental results and open questions
17:00-17:30 W.H. Butler, X.-G. Zhang, T. C. Schulthess, J. M. MacLaren
Spin dependent tunneling in Fe|MgO|Fe
17:30-18:00 N. Papanikolaou, Ph. Mavropoulos, M. Freyss, R.Zeller,
and P.H. Dederichs
Spin dependent transport in metal-insulator junctions
18:00-18:15 Claudia Blaas, Peter Weinberger, Laszlo Szunyogh, Peter M. Levy,
and Charles Sommers
Theoretical evaluation of magnetotransport properties
in Co/Cu/Co-based spin-valves
18:15-18:30 H.Akai, T. Kamatani and S. Watanabe
Electronic structure and magnetism of diluted magnetic semiconductors
18:30-19:00 E.Y. Tsymbal
Spin polarization of conductance in magnetic tunnel junctions

Friday Late Afternoon Session, Parler room: MATERIALS
Chair: J. Kollar

16:30-16:45 S. I. Simak, U. Häussermann, S. Lidin, R. Ahuja, and B. Johansson
Group-III metals under high pressure: a unified bonding picture
16:45-17:00 R. Hirschl, J. Hafner, Y. Jeanvoine
Ab initio phase diagram of palladium-vanadium alloys
17:00-17:30 Mike Gillan, Dario Alfč, and David Price
How to find the chemical composition of the Earth's core using DFT
17:30-17:45 K. Carling, G. Wahnström, T. R. Mattsson, A. E. Mattsson,
N. Sandberg, G. Grimvall
Vacancies in metals: from ab-initio calculations to experimental data
17:45-18:00 M. Alatalo, M. Weinert
Defect-defect interactions in Al
18:00-18:30 Niels E. Christensen
New high-pressure phases of alkli metals and semiconductors
18:30-18:45 Barbara Montanari and Michael W. Finnis
Alumina: a tight-binding model with polarisable ions
18:45-19:00 F. Lechermann and M. Fähnle
Ab-initio statistical mechanics for ordering phenomena and phase
diagrams of compounds including the effect of vacancies

Friday Late Afternoon Session, Ratgeb room: EXCITED STATES & QUASI PARTICLES
Chair: O. Gunnarsson

16:30-17:00 Steven G. Louie
Ab initio optical absorption spectra
17:00-17:15 Arno Schindlmayr
Decay properties of the one-particle Green function in real space
and imaginary time
17:15-17:30 Atsushi Yamasaki and Takeo Fujiwara
Quasiparticle properties of transition metals in the GW approximation
17:30-18:00 Walter Wolf, Sandro Massidda, Michele Posternak, Jürgen Sticht,
and Erich Wimmer
Screened exchange FLAPW calculations of optical properties
18:00-18:15 M. Fuchs, X. Gonze, T. Klüner, and M. Scheffler
Potential energy surfaces of excited states from time-dependent
density-functional theory
18:15-18:30 P. van Gelderen, P.A. Bobbert, P.J. Kelly, and G. Brocks
Parameter-free quasi-particle calculations for YH3
18:30-19:00 R. Del Sole, G. Onida, P. Monachesi, M. Palummo
Ab-initio calculation of optical properties of surfaces



Friday Evening Session

19:45-20:15 Organ concert, Münster




Saturday, 26 August 2000



Saturday Morning Session, Parler room: Plenary
Chair: P.H. Dederichs

08:30-09:25 Peter M. Levy
Magnetotransport in multilayered structures

Saturday Morning Session, Baldung room: MOLECULAR/BIOLOGICAL & POLYMERS
Chair: C. Koenig

09:30-10:00 Carme Rovira and Michele Parrinello
Ligand binding properties of myoglobin modeled by first principles
molecular dynamics
10:00-10:30 Emilio Artacho
Large scale calculations on DNA and proteins
10:30-11:00 Coffee
11:00-11:30 A. Ruini, F. Rossi, E. Molinari, R.B. Capaz, and M.J. Caldas
Ab-initio study of Coulomb-correlated optical properties
in conjugated polymers
11:30-12:00 Bernard Delley
Structural switching in condensed molecular complexes triggered by
optical excitations
12:00-12:15 Flavio Seno
Learning effective energy functions for protein structure prediction
12:15-12:30 Michael Springborg
Modifying polyacetylene

Saturday Morning Session, Parler room: MAGNETOELECTRONICS
Chair: P.H. Dederichs

09:30-10:00 I. Mertig, J. Binder, and P. Zahn
The phenomenon of giant magnetoresistance: an ab initio description
10:00-10:30 Coffee
10:30-11:00 J. Kudrnovský, V. Drchal, I. Turek, C. Blaas, P. Weinberger,
and P. Bruno
Ab initio theory of perpendicular transport in layered magnetic systems
11:00-11:15 I. Riedel, P. Zahn, and I. Mertig
Transmission coefficients - a new formalism
11:15-11:30 Peter Zahn and Ingrid Mertig
Ab initio description of TMR electrodes Fe, Co, and Ni
11:30-11:45 I.Oleinik   E.Yu. Tsymbal, and D.G. Pettifor

Structural and electronic properties of Co/Al2O3/Co magnetic tunnel junction from first-principles

11:45-12:00 K. Xia, P. J. Kelly, G. E. W. Bauer, I. Turek, J. Kudrnovský,
and V. Drchal
Interface resistance of disordered magnetic multilayers
12:00-12:30 I.I. Mazin
Is spin polarization a measurable quantity?

Saturday Morning Session, Ratgeb room: SUPERCONDUCTIVITY
Chair: O.K. Andersen

09:30-10:00 James F. Annett
Exotic superconductors
10:00-10:30 Z. Szotek, B. L. Gyorffy, W. M. Temmerman, O. K. Andersen,
and O. Jepsen
Quasiparticles in d-wave superconductors
10:30-10:45 M. Lüders, M. Marques, L. Fast, E. K. U. Gross
Strong electron-phonon coupling in the density functional
theory for superconductors
10:45-11:00 E.G. Maksimov and D.Yu. Savrasov
Dynamical stability, electron-phonon interaction and superconductivity
in hydrogen at high pressure
11:00-11:30 Coffee
11:30-12:00 David J. Singh and Igor I. Mazin
Is singlet and triplet superconductivity incompatible?
12:00-12:30 Klaus Capelle
Relativistic effects and dichroism in superconductors


12:30-14:00 Lunch

Saturday Afternoon Session, Baldung room: F-ELECTRON SYSTEMS
Chair: L. Sandratskii

14:00-14:45 A. Svane, L. Petit, W. Temmerman, Z. Szotek, P. Strange,
and H. Winter
Self-interaction corrected electronic structure of lanthanides
and actinides
14:45-15:00 L. Petit, A. Svane, W.Temmerman, Z. Szotek
Electronic structure of americium compounds in the self-interaction
corrected local-spin-density approximation
15:00-15:15 M. Pénicaud
Calculated equilibrium properties, electronic structures and
structural stabilities of Th, Pa, U, Np and Pu
15:15-15:30 C. J. Pickard, B. Winkler, R. K. Chen, M.H. Lee, J.S. Lin, M. C. Payne, J. A. White,
V. Milman, and D. Vanderbilt
Structural properties of lanthanide and actinide compounds within
the planewave pseudopotential approach
15:30-16:00 Coffee

Saturday Afternoon Session, Parler room: EXCITED STATES & QUASI PARTICLES
Chair: R. Del Sole

14:00-14:30 Lucia Reining and Valerio Olevano
Application of Green functions methods to the calculation of
excited states
14:30-14:45 Michael Rohlfing and Johannes Pollmann
Surface excitons at the Si(111)-(2x1) surface
14:45-15:00 M. Kuzmin, C.D. Hogan, and C.H. Patterson
Quasi-particle band structures of wide-gap insulators
15:00-15:30 A. Rubio, I. Campillo, J. M. Pitarke, V. M. Silkin, E. V. Chulkov, P. M. Echenique
Lifetime of hot electrons in metals
15:30-16:00 Coffee

Saturday Afternoon Session, Ratgeb: SUPERCONDUCTIVITY
Chair: E. Maksimov

14:00-14:30 Eva Pavarini, O. Jepsen, and O. K. Andersen
Hyperfine fields in cuprate superconductors
14:30-14:45 Claudia Ambrosch-Draxl, Pavel Korzahvyi, and Börje Johansson
Ab initio study of the oxygen orderig in YBa2Cu3O7-x
14:45-15:00 C. Franchini, S. Massidda, A. Continenza, A. Gauzzi
Structural and electronic properties of Hg1-yMoyCuO4+delta
15:00-15:15 Barry M. Klein
Instabilities in A15 compounds: A first-principles study
15:15-15:30 P. Süle and C. Ambrosch-Draxl
Hole doping in HgBa2CuO4+delta high Tc superconductor
15:30-16:00 Coffee

Saturday Late Afternoon Session, Baldung room: F-ELECTRONS & MAGNETISM
Chair: O. Eriksson

16:00-16:30 M.S.S. Brooks
Relativistic effects in f-electron systems
16:30-16:45 P. M. Oppeneer, T. Kraft, M. S. S. Brooks
Electronic structure of plutonium monochalcogenides
16:45-17:00 L. M. Sandratskii
Incommensurate magnetic structures in relativistic systems
17:00-17:30 Lars Nordström
Magnetism of the rare earth from first principles calculations
17:30-17:45 L. Steinbeck, M. Richter, and H. Eschrig
Itinerant-electron magnetocrystalline anisotropy energy of rare-earth
transition-metal intermetallics from density functional calculations
17:45-18:00 Stefaan Cottenier and Heinz Haas
Hyperfine fields and local relaxations for impurities in bcc Fe:
an FLAPW study

Saturday Late Afternoon Session, Parler room: MATERIALS
Chair: B. Winkler

16:00-16:15 A. V. Postnikov, P. Entel, P. Ordejón
Structure and electronic properties of non-metallic surfaces
and nanoparticles
16:15-16:30 M. Sob, L.G. Wang, V. Vitek
Theoretical tensile strength in metals and intermetallics
16:30-17:00 O. Jepsen and O.K. Andersen
Early slackness in high pressure phases
17:00-17:15 V. Crisan, H. Ebert, P. Entel, H. Akai
Stability and ordering in AlZn alloy system
17:15-17:30 R.I. Eglitis, E.A. Kotomin, and G. Borstel
Computer modelling of ABO3 perovskites
17:30-17:45 W. Münch, K.-D. Kreuer, J. Maier, G. Seifert
Investigation of the proton diffusion mechanism in liquid imidazole
using ab initio and quantum molecular dynamics simulations
17:45-18:00 K. Parlinski
Ab initio calculations of lattice dynamics and phase transitions

Saturday Late Afternoon Session, Ratgeb room: QUANTUM MONTE CARLO
Chair: E. Koch

16:00-16:30 R.J. Needs, A.R. Porter, M.D. Towler, Y. Lee, W.K. Leung,
G. Rajagopal, P.R.C. Kent, R.Q. Hood, W.M.C. Foulkes,
S. Itoh, and S. Ihara
Accurate QMC calculations for ground and excited states
16:30-17:00 Claudia Filippi
Energy derivatives in quantum Monte Carlo: forces and optimization
17:00-17:30 Michel Caffarel
Zero-Variance principle for classical and quantum Monte Carlo algorithms
17:30-18:00 F. Becca, L. Capriotti, and S. Sorella
Stability of d-wave superconductivity in the t-J model

Saturday Early Evening Session: SUMMARY

18:05-18:35 V.Heine
Summary of the Conference
18:35-18:45 P.J. Durham
Closing of the Conference