Introduction:

The research activities of the Institute encompass several key areas of condensed matter theory: (i) electronic and structural properties of complex systems ranging from large organic molecules, low-dimensional magnets, magnetic multilayer and mesoscopic contacts to complex solids; (ii) transport properties across interfaces, electronic excitations and dynamical properties of molecular clusters, solids and solid surfaces, as well as the quasiparticle behaviour of transition metals and oxides resulting from electronic correlations; (iii) nano-scale tribology, friction, plastic deformation, adhesion and brittle fracture.

The principal goal of these studies is to achieve a microscopic understanding of complex phenomena on an electronic and atomic scale. Although most of these topics involve fundamental issues associated with many-body interactions, they are nevertheless relevant to a wide host of practical applications in modern materials science. In fact, the majority of research topics is directly motivated by the aim of providing a quantitative or qualitative physical basis for possible future technologies.

In line with the range of topics investigated a wide variety of conceptual and computational methods is currently employed: density functional theory, molecular dynamics calculations, genetic algorithms, data mining techniques, time-dependent generalization of density functional theory, diagrammatic perturbation approaches, classical and Quantum Monte Carle methods, exact diagonalization schemes, as well as analytical methods. Needless to say that the state-of–the-art use of these methods benefits greatly from the excellent computational facilities available at the research center. The unique combination of basic physics questions and possible practical applications, investigated with these theoretical tools in collaboration with experimentalists is the hallmark of modern condensed matter and computational materials science research.

Research Topics:

• Curie temperature from first-principles calculations:
  
  The Curie temperature of Fe, Co, Ni, and Gd and the Néel temperature of Eu were calculated from a Heisenberg model in the mean-field and the random-phase approximation. The interaction parameters that determine the interatomic exchange interaction in the Heisenberg model were extracted from ab-initio calculations based on density functional theory. A good agreement of the critical temperatures in theory and experiment is only possible, if long-ranged exchange interactions are taken into account. For Gd, a strong dependence of the Curie temperature on the c/a ratio was found; an experimental verification is awaited. (G. Bihlmayer, S. Blügel; in collaboration with I. Turek)
  
  
• Ballistic electron transport through mesoscopic contacts:
  
  A previously developed method to determine the conductivity of nano-contacts based on semiconductor-heterostructures will be extended to the case of junctions via single molecules. (A. Bringer)
  
  
• Femtosecond spectroscopy of molecular clusters:
  
  "Pump and probe" experiments are an important tool to study the dynamics of quantum systems in the range of femto-seconds. Normally lifetimes of excited quantum states are deduced assuming that the dynamics is relaxational. This is not necessarily the case. In short intervals of time the dynamics must be described by a time dependent Schrödinger-equation. This will be done for simple situations (atoms, small molecules). (A. Bringer)
  
  
• Mathematical modelling using a genetic algorithm:
  
  Many quantities of considerable interest (such as the electrical conductivity of a real material) cannot be predicted by first principles theory. However, by mining existing data for hidden correlations (using e.g. the genetic algorithm) it may be possible to generate mathematical models for such quantities that use readily computed descriptors and which are able to predict these quantities with a certain degree of reliability. (J. Harris; A. Bringer)
  
  
• Computation of thermal and mechanical properties using density functional methods:
  
  A body of recent work has shown that the DFT method with well-established exchange-correlation energy functionals describes the small changes necessary to compute quantities such as the stiffness matrix (elastic moduli) of even quite complicated crystals. Furthermore application of full Grüneisen theory gives a good description of thermo-mechanical properties like the coefficient of thermal expansion. These are currently supercomputer applications, however, requiring a very careful treatment of phonon spectra. A lower level of theory (Debye-Grüneisen) is available but so far has been tested only for some elemental metals. The current status of the programme is to establish procedures for implementing Debye-Grüneisen theory in general and testing its area of applicability. (J. Harris; in collaboration with J. Rodgers, Y. LePage, P. Schmidt)
  
  
• Magnetic imaging with the scanning tunnelling microscope:
  
  Up to now, a successful imaging of magnetic structures on surfaces with the scanning tunnelling microscope was only possible using magnetic tips. Exploiting the dependence of the tunnelling current on the spin-orbit interaction, it has been shown both theoretically and experimentally that an investigation of the local orientation of the magnetization is even possible with non-magnetic tips. (S. Heinze, X. Nie, G. Bihlmayer, S. Blügel)
  
  
• Energy surfaces, structures and reactions of polymers and organic molecules:
  
  The electronic and structural properties of organic molecules are evaluated using density functional theory and molecular dynamics methods with the aim of understanding in detail the mechanism of reactions between polymer chains, and the catalysts and additives used in their production. The density functional programs run on the T3E supercomputers and are very demanding of computer resources for systems of the complexity studied here. The resulting energy surfaces, however, provide a consistent and extendible data base for developing simplified models that allow calculations on much larger systems. Of particular interest are: (i) the refinement of classical force fields for use in molecular dynamics and Monte Carlo simulations, (ii) the development of a model of "living polymers" that allows one to study the polymerization process in polycarbonate and other materials over a wide range of temperatures and densities. (R.O. Jones; in collaboration with J. Akola, P. Ballone, Bayer AG)
  
  
• Coulomb correlations in photoemission spectra:
  
  For the bulk and the surface of SrVO3, an electronically strongly correlated material, the quasi-particle spectrum is evaluated using the dynamical mean field theory (DMFT). In agreement with experiment, it is shown that as a result of the reduced coordination numbers of surface atoms correlations effects are stronger at the surface than in the bulk. This result is of considerable importance for the interpretation of photoemission experiments. (A. Liebsch)
  
  
• Magneto-optical Kerr effect for non-equilibrium electron distributions:
  
  There is currently great interest in understanding the dynamical response of magnetic surfaces to excitations via ultra fast lasers (e.g., recent experiments in this area in the institute IFF-IEE). In order to investigate to what extant the Kerr signal provides information on the time-varying magnetization of the sample, the optical conductivity tensor is evaluated for non-equilibrium electron distributions generated by the initial pump laser. Of particular interest is the so-called bleaching effect (closing of certain excitation channels) at high laser intensities. (A. Liebsch; in collaboration with P. Oppeneer)
  
  
• 1Trajectories and their discrete counterparts:
  
  It is generally believes that trajectories can well be represented by their discrete counterparts, the so called Poincaré maps (PM) which quite often are much easier to handle (e.g. numerically). It is shown, that in repelling systems (transient chaos) the PM gives misleading results. Even the sign of drifts can be erroneous. Modifying the PM by including the return time (time between two intersections) leads to correct results. At present correlation functions and diffusion are computed and compared by using PM and the modified PM. (H. Lustfeld; in collaboration with Z. Kaufmann)
  
  
• Characterization of tracer gas concentrations in the atmosphere:
  
  In the atmosphere small scale fluctuations of tracer gas, in particular pollutant, concentrations occur signalizing that the concentrations are singular functions. It is shown that these singularities have to be characterized not by just one Hölder exponent but by an ensemble classifying the strength of these singularities. The situation is quite analogous to that of trajectories: These have to be classified by an ensemble of Lyapunov exponents as well. Just one exponent is not sufficient. (H. Lustfeld; in collaboration with Z. Neufeld)
  
  
• Friction, nano-sale tribology:
  
  A research activity related to many practical applications concerns the area of tribology, in particular, friction and related topics such as plastic deformation, adhesion and brittle fracture. The influence of surface roughness on adhesion between elastic bodies is also investigated. Furthermore, Molecular Dynamics calculations are performed to understand the transition between lubrication and hydrodynamic lubrication. An important result was obtained within a recently developed theory of contact mechanics between randomly rough surfaces, where the solids are assumed to deform elastically when the stress is below the yield stress, and plastically when the stress reaches the yield stress. Of key interest is the dependence of the (apparent) area of contact on the magnification. In most cases the area of real contact is proportional to the load, If the rough surfaces, however, is self-affine fractal (Hurst exponent H) up to the lateral size L of the nominal contact area, and assuming no plastic deformation, then the real contact area is proportional to LH. (B.N.J. Persson; in collaboration with A. Volokitin, V. Samoilov, S. Zilbermann).
  
  
• Rubber Friction:
  
  When rubber slides on a hard, rough substrate, the surface asperities of the substrate exert oscillating forces on the rubber surface leading to energy "dissipation" via the internal friction of the rubber. A recently developed theory shows how the resulting friction force depends on the nature of the substrate roughness and on the sliding velocity both for stationary and non-stationary sliding. Numerical results were obtained for the case when the substrate surface has a self affine fractal structure and are in good agreement with experimental observations. The theory is now used be tire companies in developing new rubber compounds for tires. At present the theory is extended to take into account the flash temperature in the rubber-substrate contact areas. (B.N.J. Persson)
  
  
• Dynamical correlations in the electron gas:
  
  To understand dynamical correlations in the electron gas beyond the RPA, lowest order corrections in the dynamically screened. Coulomb interaction are evaluated numerically. The corresponding irreducible polarization diagrams have been known for 40 years but have resisted computation because of their complexity. By analytical means the resulting 7-dimensional integrals were now reduced to 3-dimensional integrals. For (k, w) outside the particle-hole continuum, dynamical correlations consist of two-particle-hole-pair, two-plasmon and coupled particle-hole-pair-plasmon excitations. The results in this range compare well with experiments. Presently the calculations are extended to (k, w) inside the particle-hole continuum with the aim of analyzing additional available data. (K. Sturm; in collaboration with A. Gussarov, H. Lustfeld)
  
  
• Ballistic transport through realistic interfaces:
  
  A new ab-initio method for the calculation of ballistic electron transport has been developed on the basis of the density functional theory. The ballistic transport is described by the formula of Landauer-Büttiker reformulated in terms of Green functions. By means of an implementation in the FLAPW method and by applying the embedding method to calculate the Green functions it is possible to investigate the transport properties of e.g. realistic magnetic tunnelling barrier systems such as Fe/MgO/Fe. (D. Wortmann, H. Ishida, G. Bihlmayer, S. Blügel)

Stefan Blügel

 

Personnel 2002/2003 and areas of activity

Scientific Staff	Field of Activity	No.
Dr. G. Bihlmayer	Development of FLAPW method, electronic structure	E2310207
Prof. S. Blügel	Institute Director Electronic structure calculations, low dimensional magnetism, nano-spintronics, organic molecules on surfaces	E2310207
Dr. A. Bringer	Problems of electron correlation; genetic algorithms for materials research	E2310207
Dr. J. Harris	Practical applications of computational and informational methods to materials research	E2310207
Dr. R.O. Jones	Structure and dynamics of clusters, molecules, and disordered systems; Project: "Chemistry Laboratory Computer"	E2310207
Dr. A. Liebsch	Electronic response at surfaces; correlated systems ultrafast demagnetization	E2310207
Dr. H. Lustfeld	Theory of nonlinear systems; atmospheric chemistry dynamical electron correlations in metals	E2310207
Dr. B.N.J. Persson	Electronic response at surfaces, adsorbate modes, atomic friction, crack propagation	E2310207

Secretary	Field of Activity	No.
U. Winkler	Secretary	E2310207

Guests	Field of Activity	No.
Prof. P. Ballone	(University of Messina) Development and applications of the MD/DF method, Monte Carlo calculations	E2310207
Prof. K. Fischer	(FZ Jülich, retired) Vortices in high Tc superconductors	E2310207
Prof. H. Ishida	(Nihon University, Tokyo) Electronic properties of surfaces, transport through interfaces	E2310207
Dr. Y. Koroteev	Academy of Science, Tomsk, Russian) Surface states and life time of surface states	S216010
K. Rytkönen	(University Jyväskylä, Finland) Adsorption on graphite layers	E2310207
Prof. V. Samoilov	(Moskau State University) Theory of friction	E2310207
Prof. K. Sturm	(FZ Jülich, retired since 1.4.2001) Dynamical correlations	E2310207
Dr. M. Trioni	(INFM UdR, Milano Bicoccia) Greenfunction embedding method	S216010
Prof. A. Volokitin	(Samara University, Russia) Theory of friction	E2310207
Dr. I. Sievebaek	(Tech. University Copenhagen) Theory of friction	E2310207

Postdocs	Field of Activity	No.
Dr. J. Akola	(University Jyväskylä, Finland) Structure and dynamics of organic molecules	E2310207
Dr. V. Caciuc	(University of Osnabrück) Development of parallelized PAW program, applications to AFM	extern
Dr. Y. Liu	(Nagoya University) Carbon nanotubes	E2310207
Dr. T. Ohwaki	(Tokyo University) Electronic structure theory of field emission	E2310207

Graduate Students	Field of Activity	No.
S. Baud	(Besancon, France) Magnetic chains	S216010
D. Boukhvalov	(Ekaterinburg, Russia) Molecular magnets	E2310207
M. Heide	Nanomagnetism, non-collinear magnetism	E2310207
M. Lezaic	Spin-gap materials	extern
Y. Mokrousov	Development of FLEUR code for one-dimensional systems, magnetic chains	extern
S. di Napoli	(Comision Nacional de Energia Atomica, Buenos Aires Argentina) Non-collinear magnetism in IGMR compounds	S216010
D. Wortmann	Embedded Green-Function method magneto-electronics	S216010
S. Zilbermann	(Tel Aviv University) Theory of friction	E2310207

Publications in journals

Akola,J.; Manninen,M.*
Aluminum-lithium clusters : first-principles simulation of geometries and electronic properties
Physical review B, 65 (2002), S. 245424

Antons,A.; Schroeder,K.; Voigtländer,B.; Cherepanov,V.; Berger,R.; Blügel,S.
Element specific surface reconstructions of islands during surfactant-mediated growth on Si(111)
Physical review letters, 89 (2002), 23, S. 236101

Ballone,P.*; Jones,R. O.
Density functional/Monte Carlo study of ring-opening polymerization
Computer physics communications, 147 (2002), S. 325 - 330

Ballone,P.*; Jones,R. O.
Equilibrium polymerization of cyclic carbonate oligomers III branching and the gel transition
Journal of chemical physics, 117 (2002), S. 6841 - 6851

Ballone,P.*; Jones,R.O.
Equilibrium polymerization of cyclic carbonate oligomers II role of multiple active sites
Journal of chemical physics, 116 (2002), S. 7724 - 7732

Bene,J.*; Bröcheler,S.*; Lustfeld,H.
Simulating 2D flows with viscous vortex dynamics
Journal of statistical physics, 101 (2000), S. 567

Bode,M.*; Heinze,S.*; Hennefarth,M.*; Pietzsch,O.*; Kubetzka,A.*; Getzlaff,M.*; Wiesendanger,R.*; Nie,X.; Bihlmayer,G.; Blügel,S.
Structural, electronic and magnetic properties of a Mn monolayer on W(110)
Physical review B, 66 (2002), S. 014425

Bode,M.*; Heinze,S.; Kubetzka,A.*; Pietzsch,O.*; Nie,X.; Bihlmayer,G.; Blügel,S.; Wiesendanger,R.*
Magnetization-direction-dependent local electronic structure probed by scanning tunneling spectroscopy
Physical review letters, 89 (2002), S. 237205

Cao,Y.; Zheng-Kuan,J.*; Antons,A.; Schroeder,K.; Blügel,S.
Stable structure of Sb monolayer on a strained Ge(111) substrate
Chinese journal of physics, 19 (2002), S. 259

Cao,Y.; Zheng-Kuan,J.*; Antons,A.; Schroeder,K.; S. Blügel,S.
Relaxation of small molecules, an ab initio study
Communications in theoretical physics, 37 (2002), S. 597

Galanakis,I.; Bihlmayer,G.; Bellini,V.*; Papanikolaou,N.*; Zeller,R.; Blügel,S.; Dederichs,P.H.
Broken bond counting rule for the surface energies of noble metals
Europhysics letters, 58 (2002), S. 751

García-Lekue,A.*; Pitarke,J.M.*; Chulkov,E.V.*; Liebsch,A.; Echenique,P. M.*
Role of surface plasmons in the decay of image potential states on silver surfaces
Physical review letters, 89 (2002), S. 096401

Heinze,S.*; Kurz,Ph.; Wortmann,D.; Bihlmayer,G.; Blügel,S.
Complex magnetism in ultra-thin films : atomic-scale spin structures and resolution by the spin-polarized scanning tunneling microscope
Applied physics A, 75 (2002), S. 25

Himpsel,F. J.*; Altmann,K. N.*; Crain,J. N.*; Kirakosian,A.*; Lin,J.-L.*; Liebsch,A.; Zhukov,V.P.*
Photoelectron spectroscopy of atomic wires
Journal of electron spectroscopy and related phenomena, 126 (2002), S. 89 - 99

Hirnet,A.*; Schroeder,K.; Blügel,S.; Torrelles,X.*; Albrecht,M.*; Jenichen,B.*; Gierer,M.*; Moritz,W.*
A novel Sb induced reconstruction of the (113) surface of Ge
Physical review letters, 88 (2002), S. 226102

Ishida,H.*; Liebsch,A.
Static and quasistatic response of Ag surfaces to a uniform electric field
Physical review B, 66 (2002), S. 155413

Komeda,T.*; Kim,Y.*; Kawai,M.*; Persson,B.N.J.; Ueba,H.*
Lateral hopping of molecules induced by excitation of interna vibrational mode
Science, 295 (2002), S. 2055

Kurz,Ph.; Bihlmayer,G.; Blügel,S.
Magnetism and electronic structure of hcp Gd and the Gd(0001) surface
Journal of physics: condensed matter, 14 (2002), S. 6353

Kurz,Ph.; Bihlmayer,G.; Hirai,K.*; Blügel,S.
Itinerant magnets on a triangular Cu(111) lattice
Phase transitions, 75 (2002), S. 101 - 112

Lustfeld,H.; Pohlmeier,A.
Electric potential and reaction rates at charged surfaces in asymmetric electrolytes-an analytic approach
Journal of colloid and interface science, 181 (2001), S. 45

López Bastidas,C.*; Maytorena,J.A.*; Liebsch,A.
Hot-electron dynamics at noble metal surfaces
Physical review B, 65 (2002), S. 035417

Maus-Friedrichs,W.*; Frerichs,M.*; Gunhold,A.*; Krischok,S.*; Kempter,V.*; Bihlmayer,G.
The characterization of SrTiO3(001) with MIES, UPS(HeI) and first-principles calculations
Surface science, 515 (2002), S. 499 - 506

Persson,B. N. J.
Adhesion between elastic bodies with randomly rough surfaces
Physical review letters, 89 (2002), S. 245502

Persson,B. N. J.
Adhesion between elastic bodies with randomly rough surfaces
European physical journal E, 8 (2002), S. 385

Persson,B. N. J.
Comment on : Nanoadhesion between rough surfaces
Physical review letters, 88 (2002), S. 129601

Persson,B. N. J.
Persson replies to : comment on elastoplastic contact between randomly rough surfaces
Physical review letters, 88 (2002), S. 069602-1

Persson,B. N. J.; Bucher,F.*; Chiaia,B.*
Elastoplastic contact mechanics between randomly rough surfaces
Physical review B, 65 (2002), S. 184106

Persson,B. N. J.; Ueba,H.*
Theory of inelastic tunneling induced motion of adsorbates on metal surfaces
Surface science, 502-503 (2002), S. 18

Persson,B. N. J.; Volokitin,A.I.*
Theory of rubber friction : nonstationary sliding
Physical review B, 65 (2002), S. 134106

Persson,B.N.J.; Samoilov,V.N.*; Zilberman,S.*; Nitzan,A.*
Squeezing molecularly thin Xe, CH4 and C16H34 lubrication films between smooth and rough solid surfaces with long-range elasticity
Journal of chemical physics, 117 (2002), S. 3897

Schroeder,K.; Antons,A.; Berger,R.; Blügel,S.
Surfactant mediated heteroepitaxy versus homoepitaxy : kinetics of group-IV atoms on As-passived Si(111) and Ge(111)
Physical review letters, 88 (2002), S. 046101

Schröder,K.; Antons,A.; Berger,R.; Blügel,S.
Ad-atom kinetics on surfactant-covered Si(111) : ab initio calculations
Phase transitions, 75 (2002), S. 91 - 99

Schröder,K.; Antons,A.; Berger,R.; Blügel,S.
Surfactant mediated heteroepitaxy versus homoepitaxy : kinetics for group-IV adatoms on As-passivated Si(111)
Physical review letters, 88 (2002), S. 046101

Volokitin,A.I.*; Persson,B.N.J.
Radiative heat transfer and vacuum friction between nanostructures
Physics of low-dimensional structures, 5/6 (2001), S. 151

Wortmann,D.; Ishida,H.*; Blügel,S.
An ab initio Green-function formulation of the transfer matrix : application to complex bandstructures
Physical review B, 65 (2002), S. 165103

Wortmann,D.; Ishida,H.*; Blügel,S.
Embedded Green-function approach to the ballistic electron tran sport through an interface
Physical review B, 66 (2002), S. 075113

Wortmann,D.; Kurz,Ph.; Heinze,S.*; Hirai,K.*; Bihlmayer,G.; Blügel,S.
Resolving noncollinear magnetism by spin-polarized scanning tunneling microscopy
Journal of magnetism and magnetic materials, 240 (2002), S. 57 – 63
 

Book chapter

Jones,R. O.
Material Science
NIC Symposium 2001 : 5.-6. December 2001, Forschungszentrum Jülich ; proceedings / ed.: H. Rollnik ... - Jülich, 2002. - (NIC series ; 9). - 3-00-009055-X. - S. 211 - 212
 

Invited talks

Atodiresei,N.; Kromen,Wi.; Blügel,S.; Schroeder,K.
The neutral Cd-vacancy complex in Si and Ge
DPG-Frühjahrstagung : Regensburg
Regensburg: 11.03.2002 - 15.03.2002

Bihlmayer,G.; Kurz,Ph.; Förster,F.; Blügel,S.
Non-collinear ab-initio calculations with the FLAPW-method
ESF/TMR Workshop : Noncollinear Magnetism
Wien: 08.03.2001

Blügel,S.
Magnetism under the microscope
International Symposium on Scientific and Industrial Nanotechnology 2002 : (ISSIN-2002)
Osaka, Japan: 12.12.2002 - 13.12.2002

Blügel,S.
Magnetism under the scanning tunneling microscope
ESCM-2002 : Electronic Structure and Computational Magnetism
Washington, DC : 14.07.2002 - 17.07.2002

Blügel,S.
Magnetism under the scanning tunneling microscope
ECOSS-20 : European Conference on Surface Science
Krakow, Polen: 04.09.2001 - 07.09.2001

Blügel,S.
Theory and potential of spin-polarized STM/STS : to unraval complex magnetic structures on the atomic scale
IVC-15 : 15th International Vacuum Congress
San Francisco, CA: 28.10.2001 - 02.11.2001

Blügel,S.
Theory of complex magnetism at the atomic scale
Workshop Properties of Magnetic Nanostructures
Sincrotrone Trieste, Italien: 30.10.2002

Blügel,S.
Theory of magnetic anisotropy in metals and multilayers
EGSCM : European Graduate School on Condensed Matter
Prag, Tschech. Republik: 24.06.2001 - 29.06.2001

Blügel,S.
Theory of magnetic anisotropy in metals and multilayers
258. WE-Heraeus-Seminar on Electronic Origin of Magnetoelastic Anisotropy and Stress in Atomic Layers
Tegernsee: 09.09.2001 - 12.09.2001

Blügel,S.
Theory of magnetism under the microscope
Discussion Meeting : Magnetism at the Special Limit
Ringberg, Germany: 09.09.2002 - 11.09.2002

Blügel,S.
Theory of magnetism under the scanning tunneling microscope
MML'01 : 4th International Symposium on Metallic Multilayers
Aachen: 12.06.2001

Blügel,S.
Theory of thin film magnetism
Swedish Summer School of Magnetism
Backagarden, Schweden: 01.07.2002 - 04.07.2002

Blügel,S.; Heinze,S.*; Wortmann,D.; Bihlmayer,G.
Theorie komplexer magnetischer Strukturen in dünnen Schichten und deren Auflösung mittels des spin-polarisierten STM
DPG-Frühjahrstagung
Hamburg: 26.03.2001 - 30.03.2001

Bode,M.*; Pietzsch,O.*; Kubetzka,A.*; Heinze,S.*; Kleiber,M.*; Ravlic,R.*; Nie,X.; Blügel,S.; Wiesendanger,R.*
Spin-polarisierte Rastertunnelmikroskopie
DPG-Frühjahrstagung
Hamburg: 26.03.2001 - 30.03.2001

Förster,F.; Bihlmayer,G.; Blügel,S.
Structure and magnetism of thin Fe films on Cu(100)
Symposium on Surface Science 2002
St. Christoph am Arlberg: 03.03.2002 - 09.03.2002

Harris,J.
Historical reflections on density functional theory
Electronic Structure of Solids : TU Dresden
Dresden: 05.07.2002

Heide,M.; Nie,X.; Bihlmayer,G.; Blügel,S.
Ab initio investigations of Fe/W(110) : magnetic structure of domain-walls
DPG-Frühjahrstagung
Regensburg: 11.03.2002 - 15.03.2002

Jones,R. O.
The structure of carbon clusters - how much do we really know?
Norman March Symposium : Universität Antwerpen
Antwerpen, Belgien: 01.02.2002

Jones,R. O.
Thermal expansion in silicate glass ceramics - why are cooktops so atable?
Workshop Electronic Structure of Solids : IFW Dresden
Dresden: 05.07.2002

Jones,R. O.; Ballone,P.*
Silicon segregation from SiO (2-x) suboxides : dynamical Monte Carlo study
National Meeting : American Chemical Society
Boston, MA, USA: 18.08.2002

Jones,R.O.; Ballone,P.*; Akola,J.
Accurate and efficient many-body potential for hydrogen bonding-application to water
National Meeting : American Chemical Society
Boston, MA, USA: 20.08.2002

Lustfeld,H.
Characterization of active tracer fields by a set of Hoelder exponents
27th General Assembly of the EGS
Nizza: 26.04.2002

Lustfeld,H.
Electric potential and reaction rates at charged surfaces in asymmetric electrolytes-an analytic approach
DPG-Tagung
Leipzig: 19.03.2002

Lustfeld,H.
Ordinary differential equation solver applied to differential equations of realistic pollutants in the troposphere
DPG-Tagung
Leipzig: 19.03.2002

Persson,B. N. J.
Sliding friction
WE Heraeus Seminar 2002 : Integrating Friction and Wear Research
Ilmenau: 26.05.2002 - 29.05.2002

Persson,B. N. J.
Sliding friction
9th Joint Vacuum Conference
Graz, Österreich: 16.06.2002 - 20.06.2002

Persson,B. N. J.
Sliding friction
APS Meeting
Indianapolis, USA: 18.03.2002 - 22.03.2002

Persson,B. N. J.
Sliding friction
ACS Meeting
Orlando, Florida: 07.04.2002 - 11.04.2002

Persson,B. N. J.
Sliding friction
Tribology Gordon Research Conference
USA: 04.08.2002 - 09.08.2002

Schroeder,K.; Antons,A.; Berger,R.; Blügel,S.
Simulation von STM-Bildern von Stufenkanten auf As-bedecktem Si(111)
DPG-Frühjahrstagung
Regensburg: 11.03.2002 - 15.03.2002
 

Other talks

Akola,J.
Improved force field for hydrogen bonding - applications to water and carbonic acid
Projekttreffen des MaTech-Kompetenzzentrums Werkstoffmodellierung : Swiss Center for Scientific Computing CSSC
Manno, Schweiz: 28.05.2002

Akola,J.
Improved force field for hydrogen bonding - applications to water and carbonic acid
HLCS-Euroconference : XI. Workshop on Computational Materials Science (CMS2002)
Villasimius, Sardinien: 23.09.2002 - 29.09.2002

Blügel,S.
Magnetismus im Nanokosmos
Physikalische Kolloquium : Universität Duisburg
Duisburg: 12.11.2002

Blügel,S.
Magnetismus unter dem Mikroskop
Institut für Festkörperphysik : Forschungszentrum Karlsruhe
Karlsruhe: 12.07.2002

Blügel,S.
Spin-polarized electrons tunneling into the future of spintronics
Institut für Theorie : Fritz-Haber-Institut Berlin
Berlin: 13.06.2002

Harris,J.
Historical reflections on density functional theory
Kolloquium : TU Dresden
Dresden: 05.07.2002

Jones,R. O.
Reactions and phase transitions in polycarbonate - what can theory contribute?
Kolloquium : General Electric Global Research Center
Schenectady, NY, USA: 26.08.2002

Jones,R. O.
Reaktionen und Phasenumwandlungen in Polymeren - Dichtefunktional- und Kraftfeldrechnungen
Kolloquium : Institut für Physikalische Chemie ; Technische Universität Dresden
Dresden: 14.05.2002

Lustfeld,H.
Appropriate Hoelder exponents for an active tracer field
Seminar and Workshop on Microscopic Chaos and Transport in Many-Particle Systems
Dresden: 23.08.2002

Lustfeld,H.
Appropriate Hoelder exponents for an active tracer field
Seminar and Workshop on Chemical and Biological Activity in Flows
Dresden: 20.09.2002

Lustfeld,H.
Properties of realistic tracer gas chemistry in the atmosphere
Seminar and Workshop on Chemical and Biological Activity on Flows
Dresden: 25.09.2002

Persson,B. N. J.
Sliding friction
Twannberg Workshop on Nanoscience
Twannberg, Schweiz: 30.09.2002 - 04.10.2002

Persson,B. N. J.
Sliding friction
German-Japanese Workshop
Hayama, Japan: 10.09.2002 - 13.09.2002

Persson,B. N. J.
Sliding friction
1st ESF-Nanotribology Workshop
Portovenere, Italien: 19.10.2002 - 23.10.2002
 

Posters

Akola,J.
Improved force field for hydrogen bonding - applications to water
HGF-Workshop : Forschungszentrum Jülich
Jülich: 06.11.2002

Antons,A.; Schroeder,K.; Berger,R.; Blügel,S.
The neutral Cd-vacancy complex in Si and GeClusters and Steps on Si(111) :
surfactant effect due to As and Sb
Physics Congress : European Physical Society (Condensed Division)
Bristol: 07.04.2002 - 11.04.2002

Heide,M.; Heinze,S.*; Nie,X.; Bihlmayer,G.; Blügel,S.
Ab initio investigations of Fe/W(110) : magnetism, domain-walls, STM-images 269
WE-Heraeus Seminar on Magnetism on the Sub-Micrometer Scale : Interactions and Microscopy
Bad Honnef: 07.01.2002 - 09.01.2002

Heide,M.; Nie,X.; Bihlmayer,G.; Blügel,S.
Ab initio investigations of Fe/W(110) : magnetic structure of domain-walls
2nd Annual Meeting of the RTN (Computational Magnetoelectronics)
Oleron Island, France: 05.10.2002 - 09.10.2002

Heide,M.; Nie,X.; Bihlmayer,G.; Blügel,S.
Ab initio investigations of Fe/W(110) : magnetic structure of domain-walls 281
WE-Heraeus Seminar on Spin-Orbit Interaction and Local Structure
Wandlitz: 12.06.2002 - 15.06.2002

Lustfeld,H.; Neufeld,Z.*
Active tracer fields in mildly chaotic flows and higher Hoelder exponents
3. Dresdner Herbstseminar des Arbeitskreises Nichtlineare Physik
Dresden: 03.12.2002

Wortmann,D.; Ishida,H.*; Blügel,S.
A transfer matrix method for ballistic transport : MgO/Fe(001)
Physical Society Meeting of the European Physical Society CMD19CMMP
Brighton, UK: 07.04.2002 - 11.04.2002

Wortmann,D.; Ishida,H.*; Blügel,S.
An embedded Green-function approach to the ballistic electron transport through an interface
RTN Magnetoelectronics Mid-Term Meeting
Oleron, France: 05.10.2002 - 09.10.2002

Wortmann,D.; Ishida,S.*; Blügel,S.
An embedded Green function approach to the ballistic electron transport through an interface
Trends in Nanotechnology Conference
Santiago de Compostela, Spain: 09.09.2002 - 13.09.2002