Publication Series of the John von Neumann Institute for ... NIC series vol 8.pdfLev N. Shchur, Landau Institute, Chernogolovka, Russia Chandra V. Sheth, University of Zambia, Zambia

Publication Series of the John von Neumann Institute for Computing (NIC)NIC Series Volume 8

John von Neumann Institute for Computing (NIC)

Friedel Hossfeld, Kurt Binder (Editors)

Europh ysicsConf erence on Computational Physics2001

5 - 8 September 2001, Aachen, Germany

Book of Abstracts

organized byJohn von Neumann Institute for Computing

NIC Series Volume 8

ISBN 3-00-008236-0

Die Deutsche Bibliothek – CIP-Cataloguing-in-Publication-DataA catalogue record for this publication is available from Die DeutscheBibliothek.

Publisher: NIC-Directors

Distributor: NIC-SecretariatResearch Centre Jülich52425 JülichGermany

Internet: www.fz-juelich.de/nic

Printer: Graphische Betriebe, Forschungszentrum Jülich

c 2001 by John von Neumann Institute for ComputingPermission to make digital or hard copies of portions of this work forpersonal or classroom use is granted provided that the copies arenot made or distributed for pro£t or commercial advantage and thatcopies bear this notice and the full citation on the £rst page. To copyotherwise requires prior speci£c permission by the publisher men-tioned above.

NIC Series Volume 8ISBN 3-00-008236-0

Preface

ComputationalPhysicsis todaywell-establishedasthethird branchof physicsin additionto experimentandtheory. Researchinvestigationsrangefrom smallcomputerexperimentsonlaptopsto extendedsimu-lationswhichcanonly beperformedby high-endsupercomputers.Applicationsarefoundin almosteveryareaof modernphysics.

TheConferenceonComputationalPhysics2001(CCP2001)is alreadythe13thin aninternationalseriesof conferenceswhich hasservedasa lively forum for computationalphysicistsfrom aroundtheworld.The previous conferenceswere held in Boston(1989), Amsterdam(1990), SanJose(1991), Prague(1992), Albuquerque(1993), Lugano(1994), Pittsburgh (1995), Cracow (1996), SantaCruz (1997),Granada(1998),Atlanta(1999),andBrisbane(2000).TheCCPseriesis heldjointly undertheauspicesof the Commissionon ComputationalPhysics(C20) of the InternationalUnion of PureandAppliedPhysics(IUPAP), theComputationalPhysicsGroupof theEuropeanPhysicalSociety(EPS),andtheDi-vision of ComputationalPhysicsof theAmericanPhysicalSociety(APS).Since1997,theconferenceshavebeenpartof theCCPserieswhichsucceededtheEPS-APSJointConferences”PhysicsComputing”(PC)organizedannuallysince1989.

CCP2001is organizedby the Johnvon NeumannInstitutefor Computing(NIC), which wasfoundedjointly by ForschungszentrumJülich andDeutschesElektronen-SynchrotronDESY in orderto supportsupercomputer-aidedscienti£cresearchanddevelopmentin Germany. Itsmajorobjectivesarethenation-wide provision of supercomputercapacityfor researchprojectsin the£eldsof modelingandcomputersimulation,thesupercomputer-oriented researchanddevelopmentin selected£eldsof physicsandothernaturalsciencesby researchgroupsin supercomputingapplications,andeducationandtraining in sci-enti£ccomputingby organizingconferences,workshops,schoolsandcourses.The latter objective inparticularmotivatedtheNIC’s applicationto theComputationalPhysicsGroupof EPSto organizethisyear’s Conferenceon ComputationalPhysics.

TheCCPseriescoversall £eldsof computationalphysics,this yearsummarizedby themotto

ComputationalModelingandSimulationof Complex Systems

Thefollowing topicsaretreatedin 16invitedplenarypresentations,48invitedtalks,72oralcontributionsandnearly300posters:

– MaterialsScience(ElectronicStructure,Ab-Initio MolecularDynamics,Nanostructures,etc.)

– SoftMatter(Polymers,Membranes,Proteins,etc.)– CommonThemesin ComputationalStatisticalPhysicsandLatticeGaugeTheory– ParticleBeamsandAcceleratorPhysics– Astrophysics– TurbulenceandReactive Flows– InterdisciplinaryApplications(Econophysics,Traf£cFlow, etc.)– Frontiersin LargeScaleComputing– MethodologicalDevelopmentsin ComputerSimulation

The programmewas compiledby the Local ProgrammeCommittee,which selectedthe plenaryandinvited speakersfrom suggestionsgivenby theInternationalAdvisory Committee,andorganizeda ref-ereeingprocessfor thesubmittedoral andpostercontributions.We wish to heartily thankall membersof thesevariouscommitteesfor their invaluablehelp.

Many organizationsandindividualshave contributedsigni£cantlyto thesuccessof theconference.Wearegratefulfor thegenerous£nancialsupportprovidedby DeutscheForschungsgemeinschaft (DFG)andtheFederalMinistry for EducationandResearch(BMBF), by theDeutschePhysikalischeGesellschaft

5

(DPG) and the Wilhelm und Else Heraeus-Stiftung,by the InternationalUnion of Pureand AppliedPhysics(IUPAP), theEuropeanPhysicalSociety(EPS)andits East-WestTaskForce(EWTF), andlastbut not leastby theForschungszentrumJülich. TheAmericanPhysicalSociety(APS)formally endorsedtheconference.

The £nancialsupportof Wilhelm und ElseHeraeus-Stiftung,BMBF, IUPAP, andForschungszentrumJülich enabledusto givemorethan70 travel grantsto conferenceattendeesfrom developingandformereast-blockcountries.This allowedtheconferencecontinuethetraditionof theCCPseriesto bea placeof intenseexchangeof scienti£cideasandresultsbetweenEastandWest,North andSouth.

Specialthanksaredue to Cray Inc. and the Vereinder Freundeund Fördererder KFA for additionalsupport.

For their mostvaluablehelp with the local arrangementswe aregreatlyindebtedto the Local Organi-zationCommitteeof theForschungszentrumJülich who performedthelion’s shareof thework, namelyRüdigerEsser, BernhardKrahl-Urban,ManfredKremer, andJörg Striegnitz, andlast but not leasttheconferencesecretariesElkeBielitza,ErikaWittig, andYasminAbdel-Fattah.Furthermore,weappreciatethework of Karolin LaukampandPetraThelenfrom theAachenTouristService,whoprocessedthereg-istrationandaccomodationrequests.Specialthanksgoto AnkeHämingfor hercommitmentconcerningthecompositionandrealizationof this Bookof Abstracts.

Jülich, September2001

FriedelHossfeld Kurt Binder NorbertAttig

6

SponsoringOrganizationsInternationalUnionof PureandApplied Physics(IUPAP)EuropeanPhysicalSociety(EPS)AmericanPhysicalSociety(APS)

ConferenceChairmenFriedelHoßfeld(Chairman),NIC/ZAM, ForschungszentrumJülich, GermanyKurt Binder(Vice-Chairman),Universityof Mainz,GermanyNorbertAttig (Scienti£cSecretary),NIC/ZAM, ForschungszentrumJülich, Germany

Inter national Advisory CommitteeJoanAdler, IsraelInstituteof Technology, Haifa, IsraelEzequielV. Albano,Universityof La Plata,ArgentinaM.P. Allen, Universityof Bristol, UKPerBak, ImperialCollege,London,UKPeterH. Borcherds,Universityof Birmingham,UKMarianBubak,Instituteof ComputerScienceandACC CYFRONET, AGH, Cracow, PolandWilliam J.Camp,SandiaNationalLaboratories,Albuquerque,USABikasK. Chakrabarti,SahaInstituteof NuclearPhysics,IndiaRashmiC. Desai,Universityof Toronto,CanadaMasaoDoi, Nagoya University, JapanPeterD. Drummond,Universityof Queensland,Brisbane,AustraliaDaanFrenkel, FOM-AMOLF, Amsterdam,TheNetherlandsLucio Grandinetti,Universityof Calabria,Rende,ItalyRalf Gruber, ÉcolePolytechniqueFéd́eraledeLausanne,SwitzerlandAlex Hansen,Universityof Trondheim,NorwayRichardD. Kenway, Universityof Edinburgh,UKJanosKertesz,TechnicalUniversityof Budapest,HungaryDavid P. Landau,Universityof Georgia,Athens,USAMichel Marechal,CECAM, Lyon,FranceJoaquinMarro,Universityof Granada,SpainOleG. Mouritsen,TechnicalUniversityof Denmark,Lyngby, DenmarkJaroslav Nadrchal,Instituteof Physics- AVCR, Prague,CzechRepublicRistoNieminen,HelsinkiUniversityof Technology, FinlandMicheleParrinello,MPI for Solid StatePhysics,Stuttgart,GermanyCharlesH. Patterson,Trinity College,Dublin, IrelandSanjayPuri,JawaharlalNehruUniversity, New Dehli, IndiaClaudioRebbi,BostonUniversity, USADongsuRyu,ChungnamNationalUniversity, SouthKoreaHelmutSatz,Universityof Bielefeld,GermanyKlausSchulten,Universityof Illinois, Urbana,USALev N. Shchur, LandauInstitute,Chernogolovka, RussiaChandraV. Sheth,Universityof Zambia,ZambiaHorstD. Simon,LawrenceBerkeley NationalLaboratory, Berkeley, USAPeterM.A. Sloot,Universityof Amsterdam,TheNetherlandsConstantinoTsallis,NationalAcademyof Sciencesof BrazilPavel N. Vorontsov-Velyaminov, SaintPetersburg StateUniversity, RussiaJian-ShengWang,NationalUniversityof Singapore,Republicof SingaporeJürgenWarnatz,Universityof Heidelberg, GermanyA. PeterYoung,Universityof California,SantaCruz,USA

7

Local ProgrammeCommitteeNorbertAttig, NIC/ZAM, ForschungszentrumJülichPeterL. Biermann,Max PlanckInstitutefor RadioAstronomy, BonnKurt Binder, Universityof MainzPeterGrassberger, NIC, ForschungszentrumJülichSiegfriedGroßmann,Universityof MarburgFriedelHoßfeld,NIC/ZAM, ForschungszentrumJülichHeinerMüller-Krumbhaar, IFF, ForschungszentrumJülichMichaelMüller-Preußker, HumboldtUniversityof BerlinHorstRollnik, Universityof BonnWalterSelke,Universityof TechnologyAachenDietrich Stauffer, Universityof CologneDietrich Wolf, Universityof Duisburg

Local Organizing CommitteeFriedelHoßfeld,ConferenceChairmanNorbertAttig, Scienti£cSecretaryBerndKrahl-Urban,ConferenceArrangementsRüdigerEsser, FinanceandGrantsManfredKremer, ProceedingsJörg Striegnitz,PublicRelationsAnke Häming,Contribution ManagementElke Bielitza,ConferenceSecretaryandGrantsErika Wittig, ConferenceSecretaryYasminAbdel-Fattah,ConferenceSecretary

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Wednesday, 5 September2001

8:45- Registration (continued)andMountingof Posters

Plenary Sessions LectureHall Brüssel

8:45- 9:00 Opening

9:00- 10:30 Session1: Plenary SessionI

9:00 D. Frenkel; FOM-Institutefor Atomic andMolecularPhysics,Amsterdam,TheNetherlands

P 1 Simulating crystal nucleation rates9:45 M. Klein; Universityof Pennsylvania,Philadelphia,USAP 2 Computer simulations studiesof biomoleculesat soft interfaces

10:30- 11:00 CoffeeBreak

11:00- 11:45 Session2: Plenary SessionII

11:00 J.Yeomans;Universityof Oxford,U.K.P 3 Simulations of liquid crystal hydrodynamics

11:45 F. Esquembre;Universityof Murcia,SpainP 4 Computers in physicseducation

12:30- 14:00 LunchBreak

Parallel Sessions LectureHall Brüssel,RoomsK3 – K5

14:00- 16:00 ParallelSessions3,5,7,9



PosterSessionA RoomsK1 / K2

18:30- 20:00 PosterSessionA andReception

11


Sessions3 and 4 LectureHall Brüssel

14:00- 16:00 Session3: Material Science:Many-Body Quantum Mechanicsand Methodical Developments

14:00 K. Schwarz;TechnicalUniversityof Vienna,AustriaI 1 Electronic structure calculations of solids using the WIEN2k packagefor materials

science14:30 K. Hukushima;Universityof Tokyo, Kashiwa,Japan

I 2 ExtendedensembleMonte Carlo approachto hardly-r elaxing problems15:00 M.H. MüserandF. Krajewski; Universityof Mainz,Germany

O 1 On newef£cientalgorithms for PIMC and PIMD15:20 T. SakaiandY. Takahashi

�; Tokyo MetropolitanInstituteof Technology, Japan,

�Himeji

Instituteof Technology, Hyogo,JapanO 2 Finite-temperature Lanczosalgorithm study on pseudogapin high-T �

superconductors15:40 P.H. Borcherds;Universityof Birmingham,U.K.

O 3 A computational study of someJosephsonjunction circuits

16:00 Coffeebreak

16:30- 18:30 Session4: Materials Science:Structur eand Magnetism

16:30 K. Kaski;Helsinki Universityof Technology, Espoo,FinlandI 3 Computational studiesof carbon nanotubestructures

17:00 A.P. Lyubartsev; StockholmUniversity, SwedenI 4 InverseMonte Carlo method and its application to computeeffective potentials

17:30 G. Bihlmayer, Ph.Kurzet al.; ForschungszentrumJülich, GermanyO 4 Ab-initio prediction of complexmagneticstructuresin low dimensions

17:50 V.S. Stepanyuk��

, D.I. Bazhanov��

et al.;�Max-Planck-Institutfür Mikrostrukturphysik,

Halle, Germany,�University of Halle-Wittenberg, Germany,

�Moscow StateUniversity,

RussiaO 5 Quasi-ab initio molecular dynamics simulations of atomic scalestructures on metal

surfaces18:10 S.-H.Tsai,A. Bunker, D.P. Landau;Universityof Georgia,Athens,USA

O 6 Dynamic critical behavior of the classicalanisotropic BCC Heisenbergantiferr omagnet

12


Sessions5 and 6 RoomK3

14:00- 16:00 Session5: Soft Matter: Polymers; Colloids

14:00 F. Schmid;Universityof Bielefeld,GermanyI 5 Surfaceanchoring on liquid crystalline polymer brushes

14:30 B. Jönsson;Universityof Lund,SwedenI 6 Ion-ion correlationsin chargedcolloidal systems

15:00 R. Messina,Ch. Holm, K. Kremer; Max-Planck-Institutefor PolymerResearch,Mainz,Germany

O 7 Strongelectrostatic interactions in colloidal systems15:20 C. Micheletti,A. Maritanet al.; InternationalSchoolfor AdvancedStudies,Trieste,Italy

O 8 Optimal shapesof compactstrings15:40 Ch.Seidel;Max-Planck-Institutfür Kolloid- undGrenz¤̈achenforschung,Golm,Germany

O 9 Molecular dynamicsstudy of polyelectrolyte brushes

16:00 Coffeebreak

16:30- 18:30 Session6: Soft Matter: Wetting Phenomena;Polymers

16:30 S.Puri; JawaharlalNehruUniversity, New Dehli, IndiaI 7 Kinetics of wetting and phaseseparationat surfaces

17:00 M. Müller; Universityof Mainz,GermanyI 8 Inter play betweenwetting and miscibility in thin binary polymer £lms

17:30 A.V. Lyulin andM.A.J. Michels;EindhovenUniversityof TechnologyandDutchPolymerInstitute,TheNetherlands

O 10 Lar ge-scalecomputer simulation of local segmentaldynamics in amorphous atacticpolystyrene

17:50 A. Milchev��

and K. Binder�;

�Bulgarian Academy of Sciences,So£a, Bulgaria,�

Universityof Mainz,GermanyO 11 Dynamicsof droplet spreading18:10 A.A. Rzepiela;WageningenUniversity, TheNetherlandsO 12 Lar gesheardeformation of particle gelsstudied by Brownian dynamicssimulations

13



14:00- 16:00 Session7: CommonThemesin Computational Statistical PhysicsandLattice GaugeTheory I

14:00 W. Janke; Universityof Leipzig,GermanyI 9 Numerical testsof CFT conjecturesfor 3D systems

14:30 U.-J.Wiese;Universityof Bern,SwitzerlandI 10 Meron-cluster solution of fermion and other signproblems

15:00 A. Krug��

andA. Buchleitner�;�Max-Planck-Institutefor PhysicsandComplex Systems,

Dresden,Germany,�Max-Planck-Institutefor QuantumOptics,Garching,Germany

O 13 Chaotic ionization of non-classicalalkali Rydberg states – Computational physicsbeatsexperiment

15:20 Ch. GattringerandC.B. Lang�; Universityof Regensburg, Germany,

�Universityof Graz,

AustriaO 14 Impr oving the Dirac operator in lattice QCD15:40 S.H.Meyer;Universityof Kaiserslautern,GermanyO 15 Universal ¤uctuationsof Dirac spectrain QCD

16:00 Coffeebreak

16:30- 18:30 Session8: CommonThemesin Computational Statistical PhysicsandLattice GaugeTheory II

16:30 P.M.C. deOliveira;UniversidadeFederalFluminense,Niteroi RJ,BrasilI 11 A simpledynamicsfor broadhistogram method

17:00 N. Hatano;AoyamaGakuinUniversity, Tokyo, JapanI 12 Double degeneracyin the ground stateof the 3D

�J spin glass

17:30 M. Henkel�

andM. Pleimling��

;�University of Nancy, France,

�University of Erlangen-

Nürnberg, GermanyO 16 Anisotropic scalingand generalizedconformal invariance at Lifshitz points17:50 G. MünsterandCh.Kamp;Universityof Münster, GermanyO 17 Distribution of instanton sizesin a simpli£ed instanton gasmodel18:10 J. Hove, S. Mo andA. Sudbø;Norwegian University of ScienceandTechnology, Trond-

heim,NorwayO 18 The fractal dimensionof the critical ¤uctuationsin Abelian gaugetheories

14



14:00- 16:00 Session9: Methodical Aspectsof Monte Carlo andMolecular DynamicsSimulations

14:00 M.A. Novotny; FloridaStateUniversity, Tallahassee,USAI 13 Magnetization reversal using novel newevent-driven Monte Carlo algorithms

14:30 J.Adler; Technion- IsraelInstituteof Technology, Haifa, IsraelI 14 Visualization of MD and MC simulations for atomistic modeling

15:00 G. Wagner��

, E.G. Flekkøy��

et al.;�TechnionInstitute of Technology, Haifa, Israel,�

Fractonas,Oslo,Norway,�Universityof Oslo,Norway

O 19 Coupling molecular dynamicsand continuum dynamics15:20 D.P. LandauandF. Wang;Universityof Georgia,Athens,USAO 20 Determining the density of statesfor classicalstatistical models:A random walk

algorithm to producea ¤at histogram15:40 J.Houdayer;Universityof Mainz,GermanyO 21 A cluster Monte Carlo algorithm for 2-dimensionalspin glasses

16:00 Coffeebreak

16:30- 18:10 Session10: Methodical Developmentsin High Energy andPlasmaPhysicsSimulations

16:30 G.E.Norman;Moscow StateUniversity, RussiaI 15 Stochasticand dynamic properties of MD systems:Simple liquids, plasma and elec-

tr olytes,polymers,etc.17:00 D. Perret-Gallix;LAPP, Annecy-le-Vieux,France

I 16 Simulation and event generationin high-energy physics17:30 A.N. Fedorova andM.G. Zeitlin; RussianAcademyof Sciences,St.Petersburg, RussiaO 22 Pattern formation and coherent structures in collective models fr om accelerator

physics17:50 C. HeerleinandC. Toepffer; Universityof Erlangen,GermanyO 23 Vlasov Poissonsolver for densityenhancementnear ionsat restin magnetizedelectron

plasmas

15

Thursday, 6 September2001


9:00- 11:15 Session11: Plenary SessionIII

9:00 D.M. Ceperley; Universityof Illinois, Urbana,USAP 5 Methods for coupledquantum-classicalMonte Carlo

9:45 M. Schef¤er;Fritz-Haber-Institut derMax-Planck-Gesellschaft,Berlin, GermanyP 6 Predictive modeling of materials by ab initio thermodynamicsand statistical

mechanics10:30 D. Sornette;Universityof California,LosAngeles,USA andUniversityof Nice,France

P 7 Pushingthe limits: extremesand crashesin £nanceand economics

11:15 Coffeebreak

11:45- 12:30 Session12: Plenary SessionIV

11:45 M. Marechal;CECAM, Lyon,FranceBerni J. Alder CECAM Prize Ceremony

12:00 K. Binder;Universityof Mainz,Germany (BerniJ.Alder CECAM PrizeAwardee2001)P 8 Simulations of phasetransitions in macromolecular systems

12:30- 14:00 LunchBreak





19:00 OrganRecitalAachen Cathedral

20:30 ConferenceDinnerCoronationHall in theAachen Town Hall

17


Sessions13 and 14 LectureHall Brüssel

14:00- 16:00 Session13: Materials and SurfaceScience

14:00 M. Pleimling;Universityof Erlangen-N̈urnberg, GermanyI 17 Phasetransitions at surfaces,edges,and corners

14:30 A. Alavi; Universityof Cambridge,U.K.I 18 Ab-initio surfaceenergy calculationsand the oxidation of NiAl(110): Can we predict

growth modesof the oxide layer?15:00 M. Ahr andM. Biehl; Universityof Würzburg, GermanyO 25 Modelling (001)surfacesof II-VI semiconductors15:20 Ph. Sonnet

�and P.C. Kelires

�� ;

�Foundation for Researchand Technology - Hellas

(FORTH), Heraclion,Crete,Greece,�Universityof Crete,Heraclion,Crete,Greece

O 26 Monte Carlo simulationsof Gequantum dotson Si(100):Stress£eldsand intermixing15:40 L. Brendel

�, B. Hinnemann

�� etal.;

�Universityof Duisburg, Germany,

�TechnicalUniver-

sity of Denmark,Lyngby, DenmarkO 27 Different typesof scalingin epitaxial growth

16:00 Coffeebreak

16:30- 18:30 Session14: Nonequilibrium Transitions and RelatedTopicsinMaterials Science

16:30 J.Marro;Universityof Granada,SpainI 19 Modeling nonequilibrium phasetransitions and critical behavior in complexsystems

17:00 B.K. Chakrabarti;SahaInstituteof NuclearPhysics,Calcutta,IndiaI 20 Dynamic transitions in pure Ising magnetsunder pulsedand oscillating £elds

17:30 K. KadauandP. Entel;Universityof Duisburg, GermanyO 28 Molecular dynamics study of martensitic transformations in sintered Fe-Ni nano-

particles17:50 M.-H. Tsai;NationalSunYat-senUniversity, Kaohsiung,TaiwanO 30 First-principles molecular-dynamicssimulationsof the sticking of Ga and N gas-phase

atomson wurtzite GaN surfaces

18



14:00- 16:10 Session15: Soft Matter: Biological Systems,Polymers

14:00 A. Hansen;Universityof Trondheim,NorwayI 21 Thermodynamicsof proteins:Fast foldersversustight transitions

14:30 H. Grubm̈uller; Max-Planck-Institutfür biophysikalischeChemie,Göttingen,GermanyI 22 Protein dynamicssimulations: Grasping molecular nano-machines

15:00 O.G.Mouritsen;TechnicalUniversityof Denmark,Lyngby, DenmarkI 23 Nano-scalestructurein membranesin relation to enzymeaction - computersimulation

vsexperiment15:30 Ch.Holm andH.-J.Limbach;Max-Planck-Institutefor PolymerResearch,Mainz,GermanyO 31 How pearl-necklacesunwind15:50 V.A. Ivanov, P.G. Khalatur

�, andA.R. Khoklov; Moscow StateUniversity, Russia,

�Tver

StateUniversity, RussiaO 32 Sequencedesignof AB-copolymers:Conformation-dependentscheme

16:10 Coffeebreak

17:00- 18:30 Session16: More on Soft Matter; Electronic Structur e

17:00 R.O.JonesandP. Ballone�; ForschungszentrumJülich, Germany,

�Universityof Messina,

ItalyI 24 Equilibrium polymerization of polycarbonates

17:30 J.-W. van der Horst, P.A. Bobbertet al.; COBRA ResearchSchooland Dutch PolymerInstitute,Eindhoven,TheNetherlands

O 34 Excitons in conjugatedpolymers fr om £rst principles17:50 A. Canning,W. Mannstadt

�, A.J. Freeman

��; NERSC,LawrenceBerkeley NationalLab-

oratory, Berkeley, USA,�University of Marburg, Germany,

��NorthwesternUniversity,

Evanston,USAO 35 The all electron FLAPW method and its implementation on massively parallel com-

puters18:10 W. Mannstadt,A. Canning

�, and A.J. Freeman

��; University of Marburg, Germany,�

NERSC,LawrenceBerkeley NationalLaboratory, Berkeley, USA,��

NorthwesternUni-versity, Evanston,USA

O 36 Application of the newly developedparallel FLAPW method to complexmaterials

19



14:00- 16:00 Session17: Quantum Physics

14:00 R.N. Bhatt;PrincetonUniversity, New Jersey, USAI 25 Numerical simulations of random spin (and fermionic) modelswith wide distribution

of energy scales14:30 A. Muramatsu;Universityof Stuttgart,Germany

I 26 Simulation of in£nitely strongly interacting fermions from oneto two dimensions15:00 K.A. Gernoth;Universityof Manchester, U.K.O 37 Monte Carlo calculationsof the microstructure of solidsand liquids15:20 Y. Li, T.-S. Chao

�, and S.M. Sze; National Chiao Tung University, Hsinchu, Taiwan,�

NationalNanoDeviceLaboratories,Hsinchu,TaiwanO 38 A domain partition approach to parallel adaptive simulation of dynamic thr eshold

voltageMOSFET15:40 Yu.I. Prylutskyy andM.V. Makarets;Kiev NationalShevchenko University, UkraineO 39 Computer simulation of radiation effecton the electronic propertiesof carbon

nanotubes

16:00 Coffeebreak

16:00- 18:30 Session18: Methodical Developmentsin Simulations

16:30 E. Marinari;Universityof Rome,ItalyI 27 Dynamical propertiesof ”sequencealignment”: Aging and more

17:00 H. Rieger;Universityof Saarbr̈ucken,GermanyI 28 Application of exact combinatorial optimization algorithms to the physics of disor-

dered systems17:30 D. SebastianiandM. Parrinello

�; Max-Planck-Institutefor PolymerResearch,Mainz,Ger-

many,�ETH ZürichandSwissCenterfor Scienti£cComputing,Manno,Switzerland

O 40 A newab-initio approachfor the calculation of NMR chemicalshifts in periodicsystems

17:50 G.P. Trabado,O. Plata,E.L. Zapata;Universityof Málaga,SpainO 41 On the parallelization of molecular dynamicscodes18:10 P.N. Vorontsov-Velyaminov andA.P. Lyubartsev

�; St. Petersburg StateUniversity, Russia,�

Universityof Stockholm,SwedenO 42 ExpandedensembleMonte Carlo method for fr eeenergy calculations

20



14:00- 16:00 Session19: Lattice Boltzmann Methodsand Fluid Dynamics

14:00 B. Chopard;Universityof Geneva,SwitzerlandI 29 Lattice Boltzmann models:an ef£cientand simpleapproachto complex¤ow problems

14:30 S.Succi;C.N.R.,Rome,ItalyI 30 Computational multiph ysicswith the lattice Boltzmann method

15:00 W. Rehm,W. Jahnet al.; ForschungszentrumJülich, GermanyO 43 CFD simulationsof turb ulent reactive ¤ows with supercomputing for hydrogensafety15:20 D.C.Kim; TechnicalDesignInstituteof Applied Microelectronics,Novosibirsk,RussiaO 44 A nonlinear wave dynamical model for two-phase¤ows and its numerical solutions15:40 T. Gotoh;Nagoya Instituteof Technology, JapanO 45 Small scalestatisticsof turb ulenceat high Reynoldsnumbersby massive computation

16:00 Coffeebreak

16:00- 18:30 Session20: Applications of Computational PhysicstoEngineering,Traf£c Flow, and EconomicScience

16:30 W.P. Jones;ImperialCollege,London,U.K.I 31 Lar geeddysimulation of turb ulent combustion processes

17:00 K. Nagel;ETH Zürich,SwitzerlandI 32 Lar gescaletransportation simulations

17:30 A. Chakraborti,S. Pradhan,B.K. Chakrabarti;SahaInstituteof NuclearPhysics,Calcutta,India

O 46 Study of the distribution functions in minimal modelmarket17:50 R. Kutner;Universityof Warsaw, PolandO 47 Ar ehierarchical Weierstrasswalks presenton a stock market?18:10 R. WangandH.J.Ruskin;Dublin City University, IrelandO 48 Modelling traf£c ¤ow for a single-laneurban roundabout

21

Friday, 7 September2001


9:00- 10:30 Session21: Plenary SessionV

9:00 H.D. Simon; NERSC,LawrenceBerkeley National Laboratory, Berkeley, California,USA

P 9 Futur edir ectionsin scienti£csupercomputing for computational physics9:45 C.S.Frenk;Universityof Durham,U.K.P 10 Cosmicarchitecture: Simulating the origin structure of the Universe

10:30 Coffeebreak

11:00- 12:30 Session22: Plenary SessionVI

11:00 G. Wittum; IWR Heidelberg, GermanyP 11 Parallel adaptive simulation of largescalesystemson unstructur ed grids

11:45 M. Newman;SantaFeInstitute,New Mexico, USAP 12 The structure and function of networks

12:30 Lunchbreak





PosterSessionB RoomsK1 / K2

18:30- 20:00 PosterSessionB

23


Session23 and 24 LectureHall Brüssel

14:00- 16:00 Session23: Materials Science:Granular Matter and Friction

14:00 S.Luding; Universityof Stuttgart,GermanyI 33 From microscopicsimulations to macroscopicbehaviour

14:30 J.Kertesz;BudapestUniversityof Technology, HungaryI 34 Simulation of shearprocessesin granular systems

15:00 V.Ya. Rudyak,A.A. Belkin, G.V. Kharlamov; NovosibirskStateUniversity of Civil Engi-neering,Russia

O 49 Molecular dynamicssimulation of the nanoparticlestransfer in gasesand liquids15:20 D.C. Rapaport;Bar-Ilan University, Ramat-Gan,IsraelO 50 The wonderful world of granular ratchets15:40 C. Jun

�� and J.-S. Wang

�;

�National University of Singapore,Republic of Singapore,�

Beijing NormalUniversity, Beijing, ChinaO 51 Friction betweenSi tip and (001)-2x 1 surface:a molecular dynamicssimulation

16:00 Coffeebreak

16:30- 18:10 Session24: Materials Science:PhaseTransitions andMultiscale Aspects

16:30 N.B. Wilding; Universityof Liverpool,U.K.I 35 Wetting of a symmetrical binary ¤uid mixtur e on a wall

17:00 W. Kob;Universityof MontpellierII, FranceI 36 Parallel tempering algorithm to equilibrate glassysystems

17:30 C. Brangian,W. Kob�, K. Binder;Universityof Mainz,Germany,

�Universityof Montpel-

lier II, FranceO 52 A numerical study of the 10 statesPotts glass17:50 J. Jakumeit;GMD - GermanNationalResearchCenterfor InformationTechnology, Sankt

Augustin,GermanyO 53 Simulation of electron-electron scattering in semiconductordevicesby the local itera-

tive Monte Carlo technique

24


Session25and 26 RoomK3

14:00- 16:00 Session25: Statistical Propertiesof Turbulent Flows

14:00 B. Eckhardt;Universityof Marburg, GermanyI 37 Turbulencein dilute polymer solutions: A phasediagram

14:30 M.H. Jensen;NielsBohr Institute,Copenhagen,DenmarkI 38 Intermittency and multiscaling in turb ulence

15:00 W.-Ch.Müller, B. Knaeppenetal.; Euratom-BelgianStateAssociation,Universit́eLibre deBruxelles,Belgium

O 55 Dynamic subgrid-modeling in large-eddysimulations of magnetohydrodynamic tur -bulence

15:20 Z.A. Walenta,A. Kucaba-Pietal�, andZ. Peradzynski

��; PolishAcademyof Sciences,War-

saw, Poland,�Universityof Technology, Rzeszow, Poland,

��Universityof Warsaw, Poland

O 56 Fluid ¤ows in narrow channels15:40 W. Alda,W. Dzwinel,andJ.Kitowski; Instituteof ComputerScienceAGH,Cracow, PolandO 57 Simulation of ¤uid ¤ow in the presenceof particles

16:00 Coffeebreak

16:30- 18:10 Session26: Frontiers in High Energy PhysicsComputing

16:30 I. Augustin;CERN,Geneva,SwitzerlandI 39 The DataGrid astool for global high energy physicscomputing

17:00 K. Jansen,N. Paschedaget al.; Johnvon NeumannInstitute for Computing(NIC) andDeutschesElektronen-Synchrotron(DESY),Zeuthen,Germany

O 58 APE – T¤opscomputersfor theoretical particle physics17:30 R. Tripiccione;INFN, Pisa,Italy

I 40 Dedicatedcomputing for lattice gaugetheories:The APE(s)projects17:50 G. Allen

�, W. Benger

�� et al.;

�Max-Planck-Institutfür Gravitationsphysik,Golm, Ger-

many,�Konrad-Zuse-Zentrumfür Informationstechnik(ZIB), Berlin, Germany

O 59 Lar gescale& grid computing with Cactus

25


Session27 and 28 RoomK4

14:00- 16:00 Session27: Applications of Computational Physicsto Economyand SocialScience

14:00 A.Z. Maksymowicz; Universityof Mining andMetallurgy, Cracow, PolandI 41 Simulation of population growth and structure of the population

14:30 M. Ausloos;Universityof Li Áege,BelgiumI 42 Multi-fractal natureof stock exchange

15:00 B. Tadic;J.StefanInstitute,Ljubljana,SloveniaO 61 Growth & structure of the world-wide web: Towards realistic modeling15:20 A.T. Bernardes;UniversidadeFederaldeOuroPreto,BrazilO 62 A model for proportional voting process15:40 C.V. Sheth;Universityof Zambia,Lusaka,ZambiaO 63 Computational physicsprogrammein research and teaching– An African experience

16:00 Coffeebreak

16:30- 18:30 Session28: ComplexSystems

16:30 L.N. Shchur;LandauInstitutefor TheoreticalPhysics,Chernogolovka, RussiaI 43 On the distribution function of the information speedin computer network

17:00 A.-L. Bárabasi;Universityof NotreDame,Indiana,USAI 44 Emergenceof scalingin complexnetworks: From the topologyof the www to thestruc-

tur e of the cell17:30 H.A. Knudsen,A. Hansen;Universityof Trondheim,NorwayO 64 Steadystatetwo-phasebulk ¤ow in 2D porousmediaby network models17:50 H. Arkin, F. Yaçaret al.; HacettepeUniversity, Ankara,TurkeyO 65 Multicanonical simulationsof somepeptides18:10 U.H.E.Hansmann;MichiganTechnologicalUniversity, Houghton,USAO 66 New algorithms and the statistical physicsof protein folding

26


Session29and 30 RoomK5

14:00- 16:00 Session29: Cosmology

14:00 B. Leibundgut;ESOGarching,GermanyI 45 Cosmologicalimplications from observations of type Ia supernovae

14:30 R. Engel;BartolResearchInstitute,Universityof Delaware,Newark,USAI 46 Simulation of hadronic particle production in astrophysical environments

15:00 S.Moiseenko, N.V. Ardeljan�, G.S.Bisnovatyi-Kogan;SpaceResearchInstitute,Moscow,

Russia;�Moscow StateUniversity, Russia

O 67 Magnetorotational supernova explosion. Simulation Lagrangian implicit numercialmethodon triangular grid with grid reconstruction

15:20 D. Ryu, H. Kang�, and P. Biermann

��; ChungnamNational University, Daejeon,Korea,�

PusanNationalUniversity, Korea,��

Max-Planck-Institutefor Radioastronomy, Bonn,Ger-many

O 68 The effectsof cosmicrays on the largescalestructure formation in the Universe15:40 V. Antonuccio-Delogu,U. Beccianiet al.; OsservatorioAstro£sicodi Catania,ItalyO 69 Performing and analysingcosmologicalsimulationswith FLY and AstroMD

16:00 Coffeebreak

16:30- 18:30 Session30: High Energy Physicsand Magnetic Fields

16:30 Th. Lippert; Universityof Wuppertal,GermanyI 47 Computional particle physicswith the cluster computer ALiCE

17:00 A. Brandenburg; Nordita,Copenhagen,DenmarkI 48 Hydr omagneticturb ulencein computer simulations

17:30 T.W. Jones,I.L.Tregillis, and D. Ryu�; University of Minnesota,Minneapolis, USA,�

ChungnamNationalUniversity, Daejeon,KoreaO 70 Computation of relativistic electron acceleration,transport and emissionsin complex

astrophysical ¤ows17:50 E.E.Antonov, I.L. Buylova et al.; Moscow StateUniversity, RussiaO 71 Estimatesof arri val dir ectionsof giant air showers18:10 E.E.Antonov, L.G. Dedenko etal.; Moscow StateUniversity, RussiaO 72 Estimation of the attenuation length of the chargedparticle densityat 600metresfr om

the shower axis

27

Saturday, 8 September2001


9:00- 10:30 Session31: Plenary SessionVII

9:00 H. Satz;Universityof Bielefeld,GermanyP 13 Cluster percolation and thermal critical behaviour9:45 B.A. Berg; FloridaStateUniversity, Tallahassee,USAP 14 Generalizedensemblesimulationsof complexsystems

10:30 Coffeebreak

11:00- 12:30 Session32: Plenary SessionVIII

11:00 H. Blöte;Delft Universityof Technology, TheNetherlandsP 15 Cluster Monte Carlo: Extending the range

11:45 P. Grassberger;Johnvon NeumannInstitutefor Computing(NIC), Jülich, GermanyP 16 Go-with-the-winners simulations

12:30 Closing

12:45 Endof Conference

29

CONTENTS

I Invited Plenary Contrib utionsP1 Simulatingcrystalnucleationrates

Frenkel, D.

P2 Computersimulationof biomoleculesatsoft interfacesKlein, M. L.

P3 Modelling liquid crystalhydrodynamicsYeomans,J.

P4 Computersin physicseducationEsquembre, F.

P5 Methodsfor coupledquantum-classicalMonteCarloCeperley, D. M., Dewing, M.

P6 Predictivemodelingof materialsby abinitio thermodynamicsandstatisticalmechanicsSchef¤er, M.

P7 Pushingthelimits: Extremesandcrashesin £nanceandeconomicsSornette, D.

P8 Simulationsof phasetransitionsin macromolecularsystemsBinder, K.

P9 Futuredirectionsin scienti£csupercomputingfor computationalphysicsSimon,H. D.

P10 Cosmicarchitecture:computersimulationsof structurein theUniverseFrenk,C. S.

P11 Paralleladaptive simulationof largesystemson unstructuredgridsWittum,G.

P12 Thestructureandfunctionof networksNewman,M.

P13 Clusterpercolationandthermalcritical behaviorSatz,H.

P14 Generalizedensemblesimulationsof complex systemsBerg, B. A.

P15 ClusterMonteCarlo:ExtendingtherangeBlöte, H. W. J., Heringa,J. R.,Luijten,E.

P16 Go-with-the-winnerssimulationsGrassberger, P.

31

II Invited Contrib utions

I1 Electronicstructurecalculationsof solids using the WIEN2k packagefor materialsscienceSchwarz,K.

I2 ExtendedensembleMonteCarloapproachto hardly-relaxingproblemsHukushima,K., Iba, Y.

I3 Computationalstudiesof carbonnanotubestructuresHuhtala,M., Kuronen,A., Kaski,K.

I4 InverseMonteCarlomethodandits applicationto computeeffective potentialsLyubartsev, A. P.

I5 Surfaceanchoringon liquid crystallinepolymerbrushesLange, H., Schmid,F.

I6 Ion-ion correlationsin chargedcolloidal systemsJönsson,Bo

I7 Kineticsof wettingatsurfacesPuri, S.

I8 Interplaybetweenwettingandmiscibility in thin binarypolymer£lmsMüller, M.

I9 Numericaltestsof CFT conjecturesfor 3D systemsJanke, W., Weigel, M.

I10 Meron-clustersolutionof fermionandothersignproblemsWiese, U.

I11 Simpledynamicsfor broadhistogrammethodOliveira, P. M. C. de

I12 Doubledegeneracy in theground-stateof the3D��

spinglassHatano,N., Gubernatis,J. E.

I13 Magnetizationreversalusingnovel new event-drivenMonteCarloalgorithmsNovotny, M. A.

I14 Visualizationof MD andMC simulationsfor atomisticmodelingAdler, J., Hashibon,A., Schreiber, N.,Sorkin,A., Sorkin,S.,Wagner, G.

I15 Stochasticand dynamicpropertiesof moleculardynamicssystems:Simple liquids,plasmaandelectrolytes,polymers,etc.Norman,G. E.

I16 Simulationandeventgenerationin high-energy physicsPerret-Gallix,D.

I17 Phasetransitionsatsurfaces,edges,andcornersPleimling, M.

I18 Ab initio surface energies and the oxidation of NiAl(110): Can we predict growthmodesof theoxidelayer?Alavi, A.,Lozovoi, A. Y.

32

I19 Modelingnonequilibriumphasetransitionsandcritical behavior in complex systemsMarro, J.

I20 Dynamictransitionsin pureisingmagnetsunderpulsed& oscillating£eldsChakrabarti, B. K., Misra, A.

I21 Proteinstop-downHansen,A.,Bakk,A.,Dommersnes,P. G., Jensen,M. H., Høye, J. S.,Sneppen,K.

I22 Proteindynamicssimulations:Graspingmolecularnano-machinesHeymann,B.,Böckmann,R.,Grubm̈uller, H.

I23 Nano-scalestructurein membranesin relationto enzymeaction– computersimulationvsexperimentMouritsen,O. G., Hoyrup,P., Kaasgaard, T., Kildemark,L., Jorgensen,K.

I24 Equilibriumpolymerizationof polycarbonatesJones,R.O., Ballone, P.

I25 Numericalsimulationsof randomspin (andfermionic)modelswith wide distributionof energy scalesBhatt,R.N.

I26 Simulationof in£nitelystronglyinteractingfermionsfrom oneto two dimensionsBrunner, M., Lavalle, C., Assaad,F. F., Muramatsu,A.

I27 Dynamicalpropertiesof ”sequencealignment”:Aging andmoreMarinari, E.

I28 Applicationof exactcombinatorialoptimizationalgorithmsto thephysicsof disorderedsystemsRieger, H.

I29 LatticeBoltzmannmodels:anef£cientandsimpleapproachto complex ¤ow problemsChopard, B., Dupuis,A.

I30 MultiscalelatticeBoltzmannmethodsSucci,S.,Filippova,O.

I31 Largeeddysimulationof turbulentcombustionprocessesJones,W. P.

I32 Largescalemulti-agenttransportationsimulationsNagel, K.

I33 Frommicroscopicsimulationsto macroscopicmaterialbehaviorLuding, S.

I34 Instabilitiesin shearedloosedgranularmatterKertész,J., Török,J., Sasv́ari, M., Wolf, D. E., Krishnamurthy, S.,Roux,S.

I35 Wettingof asymmetricalbinary¤uidmixtureonawallWilding, N. B., Schmid,F.

I36 Paralleltemperingalgorithmto equilibrateglassysystemsKob,W., Binder, K., Michele, C. De, Sciortino,F., Sẗuhn,T., Yamamoto,R.

33

I37 Turbulencein dilute polymersolutions:A phasediagramEckhardt, B.,Kronjäger, J., Schumacher, J.

I38 Intermittency andmultiscalingin turbulenceJensen,M. H.

I39 TheDataGridastool for globalhighenergy physicscomputingAugustin,I.

I40 Dedicatedcomputingfor latticeGaugetheories:TheAPE(s)projectsTripiccione, R.

I41 Simulationof populationgrowth andstructureof thepopulationMaksymowicz,A. Z.

I42 Multi-fractal natureof stockexchangepricesAusloos,M., Ivanova,K.

I43 On thedistribution functionof theinformationspeedin computernetworkShchur, L. N.

I44 Emergenceof scalingin complex networks:from thetopologyof thewww to thestruc-tureof thecellBarabási,A.-L.

I45 Cosmologicalimplicationsfrom observationsof typeIa supernovaeLeibundgut,B.

I46 Simulationof hadronicparticleproductionin astrophysicalenvironmentsEngel, R.

I47 Computationalparticlephysicswith theclustercomputerALiCEEicker, N., Neff, H., Lippert,Th.,Orth, B.,Schilling, K.

I48 Hydromagneticturbulencein computersimulationsBrandenburg, A., Dobler, W.

III Oral Contrib utions

O1 On new ef£cientalgorithmsfor PIMC andPIMDMüser, M. H., Krajewski,F.

O2 Finite-temperatureLanczosalgorithmstudyon pseudogapin high-� � superconductorsSakai,T., Takahashi,Y.

O3 A computationalstudyof someJosephsonjunctioncircuitsBorcherds,P. H.

O4 Ab-initio predictionof complex magneticstructuresin low dimensionsBihlmayer, G., Kurz,Ph.,Förster, F., Blügel, S.

O5 Quasi-abinitio moleculardynamicssimulationsof atomic scalestructureson metalsurfacesStepanyuk,V. S.,Bazhanov, D. I., Baranov, A. N.,Hergert, W.

O6 Dynamiccritical behavior of theclassicalanisotropicBCCHeisenberg antiferromagnetTsai,S.,Bunker, A., Landau,D. P.

34

O7 Strongelectrostaticinteractionsin colloidal systemsMessina,R.,Holm,C., Kremer, K.

O8 Optimalshapesof compactstringsMicheletti,C., Maritan, A.,Trovato,A.,Banavar, J.

O9 Moleculardynamicsstudyof polyelectrolytebrushesSeidel,C.

O10 Large-scalecomputersimulationof local segmentaldynamicsin amorphousatacticpolystyreneLyulin, A. V., Michels,M. A. J.

O11 Dynamicsof dropletspreadingMilchev, A., Binder, K.

O12 Largesheardeformationof particlegelsstudiedby BrowniandynamicssimulationsRzepiela,A. A.

O13 Chaoticionizationof non-classicalalkali Rydberg states– computationalphysicsbeatsexperimentKrug, A., Buchleitner, A.

O14 Improving theDiracoperatorin latticeQCDGattringer, C., Lang, C. B.

O15 Universal¤uctuationsof Diracspectrain QCDMeyer, S.H.

O16 Anisotropicscalingandgeneralizedconformalinvarianceat Lifshitz pointsHenkel, M., Pleimling, M.

O17 Distribution of instantonsizesin asimpli£edinstantongasmodelMünster, G., Kamp,C.

O18 Thefractaldimensionof thecritical ¤uctuationsin AbeliangaugetheoriesHove, J., Mo, S.,Sudbø,A.

O19 CouplingmoleculardynamicsandcontinuumdynamicsWagner, G., Flekkøy, E.G.,Feder, J., Jøssang, T.

O20 Determiningthedensityof statesfor classicalstatisticalmodels:A randomwalk algo-rithm to producea¤athistogramLandau,D. P., Wang, F.

O21 A clusterMonteCarloalgorithmfor 2-dimensionalspinglassesHoudayer, J.

O22 Patternformationandcoherentstructuresin collectivemodelsfrom acceleratorphysicsFedorova,A. N.,Zeitlin, M. G.

O23 Vlasov Poissonsolver for densityenhancementnearionsat restin magnetizedelectronplasmasHeerlein,C., Toepffer, C.

O25 Modelling (001)surfacesof II-VI semiconductorsAhr, M., Biehl,M.

35

O26 MonteCarlosimulationsof Gequantumdotson Si(100):stress£eldsandintermixingSonnet,Ph.,Kelires,P. C.

O27 Differenttypesof scalingin epitaxialgrowthBrendel,L., Hinnemann,B.,Hinrichsen,H., Schindler, A.,Driesch,M. vonden,Wester-hoff, F., Wolf, D. E.

O28 Moleculardynamicsstudyof martensitictransformationsin sinteredFe-Ninano-particlesKadau,K., Entel,P.

O30 First-principlesmolecular-dynamicssimulationsof thestickingof GaandN gas-phaseatomson wurtziteGaNsurfacesTsai,M.

O31 How pearl-necklacesunwindHolm,C.,Limbach, H.

O32 Sequencedesignof AB-copolymers:Conformation-dependentschemeIvanov, V. A.,Khalatur, P. G., Khokhlov, A. R.

O34 Excitonsin conjugatedpolymersfrom £rstprinciplesHorst,J.-W. vander, Bobbert,P. A.,Pasveer, W. F., Michels,M. A. J., Brocks,G.,Kelly,P. J.

O35 Electronicstructureat anew level of complexity with parallelFLAPWMannstadt,W., Canning, A., Freeman,A. J.

O36 P-FLAPW: A largescaleparallelall electron£rstprinciplescodeCanning, A., Mannstadt,W., Freeman,A. J.

O37 MonteCarlocalculationsof themicrostructureof solidsandliquidsGernoth,K. A.

O38 A domainpartitionapproachto paralleladaptive simulationof dynamicthresholdvolt-ageMOSFETLi, Y., Chao,T., Sze, S.M.

O39 Computersimulationof radiationeffect on the electronicpropertiesof carbonnan-otubesPrylutskyy, Yu. I., Makarets,M. V.

O40 A new ab-initio approachfor thecalculationof NMR chemicalshifts in periodicsys-temsSebastiani,D., Parrinello, M.

O41 On theparallelizationof moleculardynamicscodesTrabado,G. P., Plata,O., Zapata,E. L.

O42 ExpandedensembleMonteCarlomethodfor freeenergy calculationsVorontsov-Velyaminov, P. N., Lyubartsev, A. P.

O43 CFD simulationsof turbulentreactive ¤ows with supercomputingfor hydrogensafetyRehm,W., Jahn,W., Vogelsang, R.,Wang, B. L.

O44 A nonlinearwavedynamicalmodelfor two-phase¤owsandits numericalsolutionsKim, D. C.

36

O45 Smallscalestatisticsof turbulenceathigh Reynoldsnumbersby massive computationGotoh,T.

O46 Studyof thedistribution functionsin minimal modelmarketChakraborti, A., Pradhan,S.,Chakrabarti, B. K.

O47 Are hierarchicalWeierstrasswalkspresenton astockmarket?Kutner, R.

O48 Modelling traf£c ¤ow for a single-laneurbanroundaboutWang, R.,Ruskin,H. J.

O49 Moleculardynamicssimulationof thenanoparticlestransferin gasesandliquidsRudyak,Ya.,Belkin,A., Kharlamov, V.

O50 Thewonderfulworld of granularratchetsRapaport,D. C.

O51 FrictionbetweenSi tip and(001)-�� surface:amoleculardynamicssimulationJun,C., Wang, J.-S.

O52 A numericalstudyof the10 statesPottsglassBrangian,C., Kob,W., Binder, K.

O53 Simulationof electron-electronscatteringin semiconductordevicesby thelocal itera-tiveMonteCarlotechniqueJakumeit,J.

O55 Dynamicsubgrid-modelingin large-eddysimulationsof magnetohydrodynamicturbu-lenceMüller, W., Knaepen,B.,Debliquy, O., Carati, D.

O56 Fluid ¤ows in narrow channelsWalenta,Z. A.,Kucaba-Pietal,A., Peradzynski,Z.

O57 Simulationof ¤uid¤ow in thepresenceof particlesAlda,W., Dzwinel,W., Kitowski,J.

O58 APE– T¤opscomputersfor theoreticalparticlephysicsJansen,K., Paschedag, N., Pleiter, D., Simma,H., Wegner, P.

O59 Largescale& grid computingwith CactusAllen,G., Benger, W., Dramlitsch, T., Goodale, T., Hege, H., Lanfermann,G., Merzky,A.,Radke, T., Seidel,E.,Shalf, J.

O61 Growth & structureof theworld-wideweb:TowardsrealisticmodelingTadić, B.

O62 A modelfor proportionalvoting processBernardes,A. T.

O63 Computationalphysicsprogrammein researchandteaching- An africanexperienceSheth,C. V.

O64 Steadystatetwo-phasebulk ¤ow in 2D porousmediaby network modelsKnudsen,H. A., Hansen,A.

37

O65 Multicanonicalsimulationsof somepeptidesArkın,H., Yaşar, F., Çelik, T., Berg, B. A., Meirovitch, H.

O66 New algorithmsandthestatisticalphysicsof proteinfoldingHansmann,U. H. E.

O67 Magnetorotationalsupernovaexplosion.SimulationLagrangianimplicit numericalmethodon triangulargrid with grid reconstructionMoiseenko, S.G., Ardeljan,N. V., Bisnovatyi-Kogan,G. S.

O68 Theeffectsof cosmicrayson thelargescalestructureformationin theuniverseRyu,D., Kang, H., Biermann,P. L.

O69 Performingandanalysingcosmologicalsimulationswith FLY andAstroMDAntonuccio-Delogu, V., Becciani,U., Ferro, D., Germańa, A., Pagliaro, A., Buonomo,F., Gheller, C.

O70 Computationof relativistic electronacceleration,transportandemissionsin complexastrophysical¤owsJones,T. W., Tregillis, I. L., Ryu,D.

O71 Estimatesof arrival directionsof giantair showersAntonov, E.E.,Buylova,I. L., Dedenko,L. G.,Fedorova,G.F.,Glushkov, A.V.,Kolosov,V. A.,Komissarova,T. M., Pravdin,M. I., Pyt’ev, Yu.P., Roganova,T. M., Sleptsov, I. E.

O72 Estimationof theattenuationlengthof thechargedparticledensityat600metresfromtheshower axisAntonov, E.E.,Dedenko,L. G.,Fedorova,G.F.,Fedunin,E.Yu.,Glushkov, A.V.,Kolosov,V. A., Pravdin,M. I., Roganova,T. M., Sleptsov, I. E.

IV PosterSessionA

A1 Magneticquantumtunnelingin systemsof dipolarIsing spinsAlonso,J. J., Fernández,J. F.

A2 Targetheatingduringion-solidinteractionsAngelov, C., Kirov, N.

A3 Diffusionin Cayley treestructuresArgyrakis,P.

A4 Moleculardynamicsanalysisof coalescencebehavior in thenanorodsformationAscencio,J. A., Liu., H. B.

A5 Moleculardynamicsstudyof clusterformationvia vaporizedmediacondensationAssatourova, I. M.

A6 Fully solvatedmoleculardynamicssimulationsof duplexesformedbymodi£edoligonu-cletideswith nonisostericphosphonateandxylo internucleosidelinkagesandtheirnat-ural counterpartBarv́ık Jr., I., ³St³eṕanek,J., Bok,J.

A7 Toughnessdependenceon failureregimesMenezes-Sobrinho,I. L., Bernardes,A. T., Moreira, J. G.

A8 Terracesizes,slopeselectionandtheroleof desorptionin unstableepitaxialgrowthBiehl,M., Ahr, M., Kinne, M., Kinzel,W., Schinzer, S.

38

A9 Propagationof nonlinearsurfacepolaritonsin 2D electronsystemBeletskii,N. N., Bludov, Y. V.

A10 Melting of metallicclustersstudiedby ab initio electronicstructuremethodsBlundell,S.A., Zope, R.R.

A11 Opticalspectraof indiumbromide:TheoryandexperimentKolinko, M. I., Bovgyra, O. V.

A12 Estimationof electricaldurabilityof dielectricsBrigadnov, I. A.

A13 Phaseconstitutionof Ni-basedquaternaryalloys studiedby MonteCarlosimulationBur³śık, J.

A14 Firstprincipleinvestigationof theintermediaterangeorderin disorderedmaterials:thecaseof SiSe�Celino,M., Massobrio,C.

A15 Calculationof linearandnonlinearopticalpropertiesof granulatedmultilayersBarskii, D.R.,Cherichihin, I. N., Mishina,E.D.

A16 Onshortlife energy ¤uctuationsin low dimensionalsystemsChicea,D., Stoicescu,D. Gh.

A17 TheampereforcecomputationChicea,D.

A18 Simulationof peculiaritiesof lowtemperatureluminescenceof cadmiumtungstatecrys-talsdopedwith �� ionsChukova,V., Nedilko, G., Scherbatskiy, P., Sheludko, I.

A19 Visualizationof Coulombcorrelationsin £nitemetallicsystemsBerry, F. D. R.S.

A20 SiC(0001)surfaces:Stackingdefectsandthe implicationsfor the epitaxialgrowth ofsiliconcarbideBorghi, G., Felice, R.Di, Bertoni,C. M., Catellani,A.

A21 Examinationof theLi�

-waterpotentialderivedfrom �� !� "#�$ MD in awide tempera-turerangeEgorov, A. V., Komolkin,A. V., Chizhik,V. I., Yushmanov, P. V., Lyubartsev, A. P., Laak-sonen,A.

A22 Threebodyboundstatecalculationswith threebodyforceswithoutangularmomentumdecompositionElster, Ch.,Liu, H., Glöckle, W.

A23 Six-statemodelof glassycrystalcyanoadamantane.MonteCarlosimulationsFabanski,R.,Kuchta,B., Firlej, L., Descamps,M.

A24 MonteCarlosimulationsof carbon-basedstructuresbasedonanextendedBrennerpo-tential.Fasolino,A., Los,J.

A25 Computersimulationof femsosecondpulsepropagationin bulk dielectricsamplesSmirnova,T. V., Fedotova,O. M., Khasanov, O. K.

39

A26 ab initio Densityfunctionalstudyof GaAsclustersBoo,T. B., Feng, Y. P.

A27 Computeraidedestimationof the lifetime of a materialby the thermo-gravimetricanalysisGeorgescu,M., Ghelmez,M., Dumitru,B., Georgescu,M., Serban,S.

A28 Explicit kinetic functionalsfor diatomicmoleculesGarcía-Aldea,D., Alvarellos,J. E.

A29 Chaosof two particlesin theding-a-lingmodelGawronski,P., Kulakowski,K.

A30 Numericalsimulationof themodi£edGinzburg-Landautypeequationsfor aJosephsonjunctionGenchev, Z. D., Boyadjiev, T. L.

A31 Electronicandmagneticstructureof NiO(001)andNiO/Ag(001)Ködderitzsch, D., Hergert, W., Temmerman,W., Szotek,Z.

A32 Energy relaxationandtransferin trimerHe³rman,P., Barv́ık, I., Urbanec,M.

A33 Boundariesin collaborative virtual environments:How to classifythemto introduceinanew awarenessmodelHerrero, P., Antonio,A. de

A34 Computationof opticalpropertiesof Si-basedphotoniccrystalsHillebrand,R.,Hergert, W.

A35 Clusterapproachin calculationsof electronicstructureof defectsin PbWO%Hizhnyi,Yu. A.,Nedilko, S.G.,Bilyi, M. U.

A36 A Lattice–Boltzmannmethodfor the simulationof transportphenomenain chargedcolloidsHorbach, J., Frenkel, D.

A37 Studyof thin £lm growth by meansof computersimulationandimageanalysisHrach, R., ³Simek,J., Kostern,M.

A38 Sheathevolution in electronegative plasmasHrach, R.,Hrachová, V., Vicher, M.

A39 Variationeffecton theinsecticideactivity of DDT analogs- A chemometoricapproachItoh, S.,Arai, M., Kobayashi,K., Nagashima,U.

A40 Quanti£cationof channelsof plasmapolymerisationusinga chemicalmodelbasedonmassspectrometryIhrig, D. F., Stockhaus,J., Scheide, F., Winkelhake, O., Streuber, O.

A41 Modelling of thephaseseparationin asupersaturatedsolid solutionIschenko, T., Demishev, S.V., Gust,W.

A42 Contactdynamicssimulationsof compactingcohesive granularsystemsKadau,D., Bartels,G., Brendel,L., Wolf, D. E.

40

A43 Large-scalesimulationsof the£nite-temperaturepropertiesof themolecularassemblies& ��' and ()� �*�Kamieniarz,G., Matysiak,R.,D’Auria, A. C., Esposito,F., Benelli,C.

A44 Finite-temperaturequantumtransfer-matrixsimulationsof thefrustratedspin1/2chainsKamieniarz,G., Bieliński,M., Szymczak,H., Renard, J.-P.

A45 Temperaturedependenceof vibrationalpropertiesof a + 5(310)[001]NiO grainbound-ary:A moleculardynamicsstudyKarakasidis,T. E.

A46 Performanceanalysisof parallelmoleculardynamicssimulationof Lennard-Jonesliq-uidsona smallBeowulf clusterKarakasidis,T. E., Cholevas,N.,Liakopoulos,A.

A47 Perturbationtheoryandnumericalcalculationsfor the effective conductivity of two-dimensionalstructuresKhalatnikov, I. M.

A48 Computermodelingof interfacestructurein Al-Be systemAbramov, E., Kiv, A., Zamir, G.

A49 Wavepacket moleculardynamicssimulationsof hydrogenat MbarpressuresKnaup,M., Reinhard, P.-G.,Toepffer, C., Zwicknagel, G.

A50 Justi£cationof the”net” modelfor a high-contraststructureandits applicationto ran-domly£lledcompositeBerlyand,V., Kolpakov, G.

A51 Theoreticalmodelingof theerosioncoef£cientandtemperature£eldsunderactionofplasma¤owsof variousenergiesandintensitiesKostyuk,G. I.

A52 Researchof growth of crystall from melt by methodmoleculardynamicsVladimirovich, K. S.,Pavlovich, K. Y.

A53 Thespinodalof theoverheatedsolidKrivoguz,M. N.

A54 Constructingisotropicpolycrystalmaterialsvia moleculardynamicsKrivtsov, A. M.

A55 Density-functionalstudyof multielectronionizationof sodiumclustersby strongfem-tosecondlaserpulsesKurkina,L. I.

A56 Stabilityof sodiumnanoclustersandphasetransitionLiu, H. B., Ascencio,J. A., Yacaman,M. J.

A57 Percolationin a �-,.� ballisticdepositionmodelLebovka,N. I., Vygornitskii,N. V.

A58 Numericalsimulationof thin £lm growthLevchenko, I. G.

A59 Atomisticstudyof structuralcorrelationsata modelliquid-solid interfaceHashibon,A.,Adler, J., Finnis,M. W., Kaplan,W. D.

41

A60 Computationalstudyof structuresof amorphouscarbonSorkin,A., Adler, J.

A61 In¤uenceof point defectson theshearelasticcoef£cientsandon themeltingtempera-tureof vanadiumSorkin,V., Adler, J., Polturak,E.

A62 Sequencedesignof protein-like copolymersusingtime evolution of thesystemChertovich, A. V., Ivanov, V. A., Khokhlov, A. R.

A63 A simplemodelfor theDNA denaturationtransitionCauso,M. S.,Coluzzi,B., Grassberger, P.

A64 Solvationof molecularcomplexes.A combinedself-consistent-£eldandintegralequa-tion studyChuev, N., Tikhonov, A.

A65 A diffusion-collisionmodelusesthethermodynamicinformationextractedby aneuralnetwork to predictthefolding timesof all- / proteinsCompiani,M., Capriotti, E., Casadio,R.

A66 Adaptive numericalmethodfor Poisson-Boltzmannequationandits applicationsDyshlovenko, P.

A67 Rigid-bodyformalismfor simulatingthemacromoleculesEjtehadi,M. R.,Everaers,R.,Site, L. D., Kremer, K.

A68 Computersimulationstudyof irreversibleadsorption:coverage¤uctuationsFaraudo,J., Bafaluy, J.

A69 Moleculardynamicsstudyof structureformationof a polymerchainin solutionFujiwara, S.,Sato,T.

A70 Dynamicsof orientationallyordereddomainsin a shortchain-moleculesystem:sizedependenceof domainoscillationNakamura, H., Fujiwara, S.,Sato,T.

A71 Molecularprocessof slippageof macromolecularchainin highorientedlinearpolyethy-leneGafurov, U.

A72 Simulationof diffusionin multi-protein-systemsGorba,C., Helms,V.

A73 Binding isothermscalculatedfor Cu2+ and Ca2+ ions interactionwith DNA on itscondensationin solutionHackl, E., Galkin,V. L., Blagoi, Yu.

A74 Groundstatestructuresof polymersHauck, J., Mika, K.

A75 Directpaircorrelationfunctionsandelasticconstantsin liquid crystals:A computersimu-lation studyPhuong, N. H., Germano,G., Schmid,F.

A76 New cellularautomatondesignedto simulategeometrationin gel electrophoresisKrawczyk,M. J., Kulakowski,K., Maksymowicz,A. Z.

42

A77 AB-copolymersmimickingsomepropertiesof membraneproteins:MC computersimu-lationLazutin,A., Ivanov, A.,Khokhlov, R.

A78 Orientationalinstability inducedby light wave in waveguidewith liquid crystalcoreLednei,M. F., Pinkevich, I. P.

A79 A novel parallel£nitevolumesolutionof 3D nonlinearPoisson-BoltzmannequationinbiophysicsLi, Y., Lu, H., Sze, S.M.

A80 Phasetransitionsin highly chargedcolloidal suspensionsLobaskin,V., Linse, P.

A81 Interfacepropertiesandthewettingtransitionof polymersatawallMacDowell,L. G., Müller, M.

A82 Critical propertiesof thebond-dilutedIsingmodelin threedimensionsBerche, P. E.,Chatelain,C., Berche, B., Janke, W.

A83 New resultsin thecomputationof large-orderhigh-temperatureexpansionsfor observ-ablesof theIsing modelPaolo,B., Comi,M.

A84 In¤uenceof dilution on the strong£rst-orderphase-transitionof the 3D 0 -statePottsmodelChatelain,C.,Berche, P-E.,Berche, B., Janke, W.

A85 Critical behaviour of fully-frustratedPottsmodelsFoster, D. P., Gérard, C.,Puha,I.

A86 Monte Carlo study of the critical phenomenain the doubleexchangesystemsusingmassive parallelcomputersFurukawa,N., Motome, Y.

A87 Finitesizecritical behaviour of thedrivenlatticegasin two andthreedimensionsCaracciolo,S.,Gambassi,A., Gubinelli,M., Pelissetto,A.

A88 High temperatureseriesexpansionsfor 1 -dimensionaldisorderedPottsmodelsHellmund,M., Janke, W.

A89 Critical behavior of thetwo-dimensionaldipolarin-planeIsing modelHucht, A.

A90 Collective patternof randomexpansionby pairsin moderatenumberof £nitesystemsKozlowski,W.

A91 MonteCarlosimulationsof vectorspinglassesat low temperaturesKatzgraber, H. G., Young, A. P.

A92 Densityof partitionfunctionzeroesandphasetransitionstrengthJanke, W., Kenna,R.

A93 Theprogramfor calculationof pulsedmagnetic£eldsin theexperimentaldevice withacomplex electrodestructureChorniy, A., Nemchenko, K.

43

A94 Orbital dynamicsvia multiresolutionFedorova,A. N., Zeitlin, M. G.

A95 Simulationof Coulombinteractingparticlesin apotentialwellBassi,G.,Bazzani,A., Turchetti,G.

A96 New numericaltoolsto studywavesandinstabilitiesof ¤owing plasmasBelien,A. J. C., Botchev, M. A., Goedbloed,J. P., Holst,B. vander

A97 Modellingof blackholesin thestringEinstein-Born-Infeldgravity with massivedilatonBoyadjiev, T. L., Yazadjiev, S.

A98 ASTROMD. A dataanalysisandvisualizationtool for astrophysicsBuonomo,F., Gheller, C.,Becciani,U.

A99 Jet¤ows in theastrophysicalenvironmentCamenzind,M., Krause, M., Thiele, M.

A100 Automatizationof calculationsfor analysisand visualizationof magnetic£eld andspaceplasmadata(ADO)Pérez,G. C., Cano,X. B.

A101 Separationof muonsin thegiantair showersby thegeomagnetic£eldAntonov, E.E.,Dedenko,L. G.,Fedorova,G.F.,Glushkov, A.V.,Kolosov, V. A.,Pravdin,M. I., Pyt’ev, Yu. P., Roganova,T. M., Sleptsov, I. E.

A102 Numericalsimulationsof theglobalbaroclinicinstability in accretiondisksKlahr, H., Bodenheimer, P.

A103 Maartje: Three–dimensionalastrophysicalgasdynamicsandradiative transferMellema,G., Lim, A.

A104 Non chargesymmetryviolation in theD(d,p)T andD(d,n)3Hereactionsat stellaren-ergiesNebia,F., Beaumevieille, H., Ouichaoui.,S.

A105 Directn-bodyintegrationwith variationalequationsandcloseencountersmulti-regularization:TheNNEWTONpackageNunes,A., Pereira, N.

A106 Spiralarmsin astrophysicaldiscsPfalzner, S.

A107 Jumpprocessesin optionpricing theoryAlbanese, C., Campolieti,J., Jaimungal,S.,Rubisov, D.

A108 Learningfrom examplesby PCABunzmann,C., Biehl,M., Urbanczik,R.

A109 A computationalef£cientsolutiontechniquefor traf£c netwok O/D matrixestimationCho,H., Chen,C., Lin, P., Ng, I.

A110 Seriessolutionsof theanharmonicmotionequationsChouikha,A. R.

A111 Quantifyingcoexistenceof collectivity andnoisein complex systemsDro¢zd¢z,S.,Grümmer, F., Kwapién, J., Sawa,M., Speth,J., Wójcik, M.

44

A112 Fastandreliabletechniquesfor usingRacah’s algebrain many–particlephysicsFritzsche, S.,Fricke, B., Gaigalas,G., Jacob,T., Tomaselli,M.

A113 Numericalcalculationof spacecharge distribution for dustgrainsin a plasmasheathequilibriumGarcia, L. G., Goedert,J.

A114 Universalscalingfunctionsfor bondpercolationon planarrandomandsquarelatticeswith multiple percolatingclustersHsu,H., Lin, S.C., Hu, C.

A115 Theevolution of nonlinearspatialeconomicmodelsBulanov, S.V., Echkina,E. Yu., Inovenkov, I. N.

A116 MonteCarlosimulationof biomolecularsystemswith BIOMCSIMKamberaj, H., Helms,V.

A117 Phasedynamicsin currentdrivenJosephsonjunctionnetworksKawaguchi, T.

A118 Nonlinearplasticbehavior of phase-phasecorrelationsin JosephsonjunctionsystemsKawaguchi, T.

A119 Statisticalmechanicsof thethree-stateneuralnetwork: FromthemutualinformationtothehamiltonianKorutcheva,E., Dominguez,D.

A120 FrictionmechanismsbetweenpolymerbearingsurfacesKreer, T., Müser, M. H., Binder, K.

A121 A MonteCarlosimulationfor multi-dimensionaltraf£cdispersionmodelCho,H., Lai, F., Lu, H.

A122 Paralleltraf£c¤ow simulationusingsemi-viscousmodelLai, F., Lu, H., Lin, S.S.,Cho,H.

A123 Numericalmethodsfor multilanetraf£c¤ow simulationCho,H., Lin, C.

A124 Numericalanalysisof aself-consistentdynamictraf£c¤ow modelCho,H., Lo, S.

A125 Modelingandcomparisonof differentvehicular¤ow processesCho,H., Lo, S.

A126 Effectof timeslowing in biologicalageingMagdón-Maksymowicz,M. S.,Sitarz,M., Bubak,M., Maksymowicz,A. Z.,Szewczyk,J.

A127 Shearstressin latticeBoltzmannsimulationsArtoli, A. M., Kandhai,D., Hoefsloot,H. G.,Hoekstra, A. G., Sloot,P. M. A.

A128 Computingsensitivities of theelectrostaticpotentialby automaticdifferentiationBischof, C. H., Bücker, H. M., Rasch, A.,Risch, J. W.

A129 Mappingcellularautomataapplicationsinto cellularautomatanetworksonesCalidonna,C. R.,Gregorio, S.di, Furnari, M. M.

45

A130 An ef£cientdatacompressionmethodfor theDavidsonsubspacediagonalizationscheme- New possibilitiesin computationalscienceDachsel,H.

A131 Analytical Hartree-Fock gradientsfor periodicsystemsDoll, K.

A132 New representationof the Ising model and new clustermethod[1ex] for £nite andin£nitesizesystemsEvertz,H. G., Erkinger, H. M., Linden,W. vonder

A133 Variablehigh order £nite differencealgorithmsand importantdomainsamplingforsolvingtheSchr̈odingerequationin moleculardynamicsFarantos,S.C.

A134 Numericalsolutionof aninverseproblemfor thehydraulicpropertiesof porousmediaFatullayev, A. G.

A135 A new latticeBoltzmannapproachto themechanicalpropertiesandmicrostructureofthepatternformationin magnetic¤uidsHirabayashi,M., Chen,Yu, Ohashi,H.

A136 Generalizedevolutionaryprogrammingwith Lévy-typemutationIwamatsu,M.

A137 Rapidtransitsystemorigin-destinationpatterncalculationwith statisticalGibbssam-pling andKalman£lter techniquesJou,Y.

A138 New integratorfor moleculardynamicssimulationsKhakimov, Z. M.

A139 Featureextractionandclassi£cationwith cellularspacesKuhn,C.

A140 Validationof theLowe-Frenkel tracerdispersionmethodin thelatticeBoltzmannmethodMerks,R.M. H., Hoeksta,A. G., Sloot,P. M. A.

A141 Dynamicalmemorytime in moleculardynamicsimulationsMorozov, I. V., Norman,G. E., Valuev, A. A.

V PosterSessionB

B1 Calculationof inducedelectronstatesin threedimensionalsemiconductorarti£cialmoleculesLi, Y., Voskoboynikov, O., Lee, C. P., Sze, S.M.

B2 Numericalsimulationof quantumeffects in high-k gatedielectricsMOS structuresusingquantummechanicalmodelsLi, Y., Lee, J., Tang, T., Chao,T., Lei, T., Sze, S.M.

B3 A novel simulationapproachfor thenumericalsolutionof heterojunctionbipolartran-sistorsLi, Y., Huang, K., Lee, C. P., Sze, S.M.

46

B4 Calculationof theelectronicstructureanddisorderingeffectsin La2�3 4 Li 2�3 4 TiO� com-poundTymoshevska,L. V., Yanchitskii, B. Z., Belous,A. G.

B5 Simulationof liquid solutiondopingfrom gasphaseby the methodof moleculardy-namicsLyutikov, A. R.,Khukhryansky, Yu. P.

B6 Dynamic structureof liquid germaniumstudiedby a £rst-principlesand a classicalmolecular-dynamicssimulationsMunejiri, S.,Shimojo,F., Hoshino,K., Itami, T.

B7 Computationof thethermodynamiccriterionfor migratinggrainboundarypinningdur-ing recrystallizationprocessesin thedispersion-hardened alloysMarvina,L. A., Marvin, V. B., Karibyants,V. R.,Neupokoeva, I. V.

B8 Simulatingstochasticgeometries:TopologicalandmorphologicalphasetransitionsofoverlappinggrainsBrodatzki,U., Mecke, K. R.

B9 Classicalandabinitio moleculardynamicsimulationof asilica surfaceMischler, C., Kob,W., Binder, K.

B10 A kineticMonteCarlomethodfor thesimulationof heteroepitaxialgrowthMuch, F., Ahr, M., Biehl,M., Kinzel,W.

B11 Electronicstructureof oxidizedandoxygende£cientSnO� (110)surfacesMäki-Jaskari,M. A.,Rantala,T. T.

B12 Theoreticalcalculationsof theenergy dissipationin complex luminescencecentersinion-covalentoxidecrystalsNedilko, G.

B13 Phase-£eldmodellingof multi-phasesolidi£cationNestler, B.

B14 Bandstructureof theorthorhombicindiumchlorideKolinko, M. I., Nevidomskyy, A. H.

B15 Kineticsof orderingduringcodepositionNi, J., Gu,B.

B16 Stochasticdynamicsfor switchingbetweenthemetastablestateandthegroundstateinphotoinducedphasetransitionNishino,M., Miyashita,S.

B17 Imageanalysisof composite£lmsNovák,S.,Hrach, R.,Sobotka,M.

B18 Incommensuratephasesin adsorbedmonolayers:structureandenergy of domain-wallsPatrykiejew, A., Sokołowski,S.,Binder, K.

B19 Hybrid computermodellingof plasmaoxidationprocessHrach, R.,Vicher, M., Pavĺık, J.

B20 Surfaceeffectsin GaNgrowthPignedoli,C. A.,Felice, R.Di, Bertoni,C. M.

47

B21 Chargedependenceof temperature-drivenphasetransitionsof molecularnanoclusters:moleculardynamicssimulationPisov, S.,Proykova,A.

B22 ParallelJ-WMonteCarlosimulationsof thermalphasechangesin £nite-sizesystemsRadev, R.,Proykova,A.

B23 Computermodelingof processesof secondharmonicgenerationandmethodsof theiroptimizationin one-dimensionalphotonicbandgapstructuresPryamikov, A. D., Bushuev, V. A.

B24 Simulationof thermodynamicvariables¤uctuationsin ¤uidsby themoleculardynam-ics methodRudyak,Ya.,Kharlamov, V.

B25 Applicationsof clustercomputingfor theAndersonmodelof localizationCain,P., Milde, F., Römer, R.A.,Schreiber, M.

B26 Thedynamicsof supercooledliquids in con£nementScheidler, P., Kob,W., Binder, K.

B27 Structureof stepsandsmall islandson Si(111):AsAntons,A., Berger, R.,Blügel, S.,Schroeder, K.

B28 Fluctuationsof stepson crystalsurfacesSelke, W., Szalma,F., Hager, J.

B29 Non-uniqueuniversaldistributionsof largestclustersizeat thepercolationthresholdSen,P.

B30 Interlayeratomicdiffusionasthereasonfor self-assembledquantumdotsformationBrunev, D. V., Neizvestny, I. G., Shwartz,N. L., Yanovitskaya,Z. Sh.

B31 Usageof adaptive grids for Fokker-Planckmodel of rari£edgasionization in ECRplasmasourceSmirnov, A. P., Shmelev, A. B.

B32 Numericalsolutionof three-dimensionalPoissonequationfor electric£eldpotentialinthepresenceof setof conductorsSmirnov, A. P., Oh,J. J., Sheina,E. A.,Shin,J. K., Shmelev, A. B.

B33 Numericalmodellingof solitonformationandtransientsin denseresonantmediaAfanas’ev, A. A., Vlasov, R.A., Khasanov, O. K., Smirnova,T. V., Fedotova, O. M.

B34 Structureandsurfacetensionof interfacesbetweendemixingliquidscon£nedin porousmaterialsPatrykiejew, A.,R¢zysko, W., Sokołowski,S.

B35 Decompositionof multicomponentexperimentalESEEMsignalsmeasuredat low tem-peraturesStanislavsky, A. A., Hilczer, W., Weron,K.

B36 Dynamicalmemorytime in molecularsystemsStegailov, V. V.

B37 Parallelcomputingin superradiationspindynamicsDavis,C. L., Henner, V. K., Tchernatinsky, A. V.

48

B38 Short-rangeorderandhyper£neinteractionsin thefcc Fe-NalloysTimoshevskii,A. N., Yanchitskii, B. Z., Timoshevskii,V. A.

B39 Molecularpolarizabilityof semiconductorclustersandnanostructuresTorrens,F.

B40 Mathematicalsimulationof photoacousticmicroscopy with piezoelectricregistrationVertsanova,O.

B41 The computerinvestigationof the super¤uidBose-liquidwith pairedinteractionandwith coherentcondensateof thebosonpair asmodelquantumliquid %6587 .Pashytskiy, E. A.,Vilchynskyy, S.I.

B42 Monte-Carlosimulationsof thequantumphasetransitionin disordereditinerantanti-ferromagnetsVojta, T., Bekhechi, S.,Schreiber, M.

B43 Effectsof anisotropy atsemiconductorsurfacesVolkmann,T., Ahr, M., Biehl,M., Kinzel,W.

B44 Finitetemperaturepropertiesof smallquantumsystems:Analyticalandcomputertreat-mentVorontsov-Velyaminov, P. N., Gorbunov, R. I.

B45 Agglomerationin chargedsuspensionsWerth,J., Farkas,Z., Dammer, S.,Hinrichsen,H., Wolf, D. E.

B46 Moleculardynamicsstudyof heavy metalatoms(Pb,Bi, Sb) clusteringin hydrogenreducedsilicateglassesWitkowska,A., Rybicki, J., Mancini,G., Feliziani,S.

B47 AuxeticsandtheirmicroscopicmechanismsWojciechowski,K. W.

B48 A new algorithmof analyzingthemetal-insulatortransitionof theAndersonmodelYamasaki,J., Hatano,N.

B49 Mesoscopicphasetransitionsandtheir critical behavior of nanostructuredmaterialsYamazaki,Y., Gleiter, H., Abe, Y., Nakamura, K., Mizoguchi, H., Irie, T., Ito, D., Watan-abe, M.

B50 Adeninetautomercomplexeswith closed-andopen-shellcopperions.Ab initio exam-inationRubina,Yu.,Rubin,V., Sorokin,V.A.,Shukla,K., Leszczynski,J.

B51 FTBF: A new software packagefor the analysisof extendedX-ray absorption£nestructure(EXAFS) spectraZhuchkov, N.,Gnezdilov, V.

B52 Epitaxialgrowth onporous9 111: and 9 100: Si surfacesChemakin,A. V., Shwartz,N. L., Yanovitskaya,Z. Sh.,Zverev, A. V.

B53 Tight bindingmodelingof bondingandelectronicpropertiesof heterostructuresÜnlü, H.

B54 Folding in latticemodelswith sidechainsLi, M. S.

49

B55 Effectsof geometricanisotropy on local £eldin compositemediaLo, C. K., Wan,J. T. K., Yu, K. W.

B56 Computermodellingof light scatteringin £lled liquid crystalsLednei,M. F., Pinkevich, I. P., Reshetnyak,V. Yu.,Sluckin, T. J.

B57 First-orderscalingnearasecond-orderphasetransition:Tricritical polymercollapsePrellberg, T., Owczarek,A. L.

B58 Mathematicalmodelof biosensorwith multilayerchargedmembraneRossokhaty, V., Rossokhata,N.

B59 Calculationof thecondensatefractionin liquid Helium-4Rovenchak,A. A., Vakarchuk,I. O.

B60 Non-equilibriummoleculardynamicssimulationof block copolymersin selective sol-ventsRychkov, I., Yoshikawa,K.

B61 Kinetic theoryof mechanicalstrengthof carbonnanotubesSamsonidze, GuramG., Samsonidze, Georgii G.

B62 Representationof a network of £ller particlesin polymericcompositesasa massmul-tifractalKozlov, G. V., Shustov, G. B.,Dolbin, I. V.

B63 Adsorptionof polymer chainswith variablestiffnessonto a surface:Molecular dy-namicssimulationsSorkin,V. A., Kramarenko, E. Yu.,Khalatur, P. G.,Khokhlov, A. R.

B64 One-particlediffusionalmodelto mimic somepropertiesof glasstransitionSorkin,V., Ivanov, A.

B65 Phasetransitionsof hard-andsoft-disksin externalperiodicpotentials:A MonteCarlostudyStrepp,W., Sengupta,S.,Lohrer, M., Nielaba,P.

B66 Differentstructuresof stiff-chainmacromolecules:A MonteCarlosimulationStukan,M. R.,Ivanov, V. A., Paul, W., Binder, K.

B67 Friction in atomisticBrowniansystemsSutmann,G., Steffen,B.

B68 Electrostaticeffectsin colloidalsystems: MonteCarlosimulationsTerao,T., Nakayama,T.

B69 Glasstransitionin polymer£lms:A moleculardynamicsstudyVarnik, F., Baschnagel, J., Binder, K.

B70 MonteCarloapproachto double-strandedpolymersVelichko, Y. S.,Yoshikawa,K., Khokhlov, A. R.

B71 Phasediagramsof compressiblepolymer-solventmixtures- A MonteCarloinvestiga-tionVirnau, P., Müller, M., McDowell,L.

B72 Constraintson clustersof colloidal particlesby interactive moleculardynamicsVormoor, O.

50

B73 Effectof binarymixturesontheisotropic-nematictransition:A latticemodelsimulationstudyYarmolenko, V. V., Cleaver, D. J.

B74 Field-inducedstructuretransformationin ER solids:Beyondthepoint-dipoleapproxi-mationYu, K. W., Lo, C. K., Wan,J. T. K., Siu,Y. L.

B75 MonteCarlosimulationsof continuousphasetransitionsin the3D Ashkin-TellermodelMusiał,G.,Kamieniarz,G., Dȩbski,L.

B76 Statisticalsynchronizationin Bose-EinsteincondensationKutner, R.,Regulski,M.

B77 Onnon-Markovian quantummasterequationsLendi,K., Aissani,A.

B78 Numericalstudyof complex quantumsystemsby amethodof approximateintegrationin metricspacesLobanov, Yu. Yu.

B79 Monte Carlo investigationof critical phenomenain modelsof real magneticswithcrossoversMurtazaev, A. K., Kamilov, I. K., Magomedov, M. A.

B80 Thecoordinatedvalence- force£eldandthermodynamicpropertiesof organicsulphurmoleculesandradicalsOrlov, Yu.,Turovtsev, V.

B81 High-precisionestimatesof critical parametersby meansof improvedhamiltoniansCampostrini,M., Hasenbusch, M., Pelissetto,A., Rossi,P., Vicari, E.

B82 Microcanonicalanalysisof continuousphasetransitions:ef£cientalgorithmandcriticalexponentsPleimling, M., Hüller, A.

B83 Quantumchaosandits testingPrykarpatsky, A. K., Basiura, R.,Prykarpatska,K.

B84 Nucleationin thetwo-dimensionalIsing modelRutkevich, S.B.

B85 Moleculardynamicssimulationstudyof N,N-dimethylformamide– watersolutionsKoufou,A., Chalaris,M., Samios,J.

B86 Solute-solvent interactionsin in£nitely dilute supercriticalmixtures:A moleculardy-namicsinvestigationCournia,Z., Dellis, D., Samios,J.

B87 Ultrametric£eldtheoryandRandomEnergy Model (REM) statisticalmechanicsSaakian,D. B.

B88 Commonfeaturesof decon£ningandchiral critical pointsin QCD andthe threestatePottsmodelin anexternal£eldKarsch, F., Schmidt,Ch.,Stickan,S.

51

B89 Studyof plasma-solidinteractionin low-temperatureplasmaVicher, M., Hrach, R.,Entlicher, M., Mare³s,R.

B90 Avalanchesin thegroundstateof the3d gaussianrandom£eld ising modeldrivenbyanexternal£eldFrontera, C., Vives,E.

B91 A modelof internalwavesmixing via numericalsolutionof Korteweg-deVriessystemHalim, A. A., Kshevetskii,S.P., Leble, S.B.

B92 Computationalmethodfor transitionto chaospredictionof theforcedoscillationsBashkirtseva, I. A.,Ryashko, L. B.

B93 Localizationandcoherentstructuresin wavedynamicsvia multiscalesFedorova,A. N., Zeitlin, M. G.

B94 Numericalsimulation¤uid ¤ow with a obstacleon a channelwall: Quasi- oscillationregimeGorbatchevski,A. Ya.,Churbanov, A. G.

B95 Convectioninstability in asmallRayleigh-B́enardsystemHasegawa,M.

B96 Interactionof dissipative quasi-particles:Scattering,formationof boundstates,gener-ationandannihilationLiehr, A. W., Bode, M., Purwins,H.

B97 Computationof adiverging LX-17 detonationEryan,L., Bangdi,L., Yuanshu,W.

B98 Computationalanalysisof theevolution of steepgravity waveson ¤uidof anarbitrarydepthLukomsky, P., Gandzha,S.,Lukomsky, V., Tsekhmister, V.

B99 Analysisof vortex structuresin acompressibleisotropicturbulenceMiura, H.

B100 Numericalmodelingof turbulentwakesdynamicsin strati£edmediumChernykh,G. G., Moshkin,N. P., Voropayeva,O. F.

B101 Generalizedthermostatisticsdescriptionof turbulenttemperature¤uctuationsRamos,F. M., Rosa,R.R.,Neto,C. R.,Bolzan,M. J. A., Sá, L. D. A.

B102 Gastrulationasaself-organizedsymmetrybreakingprocessCastro-e-Silva,A., Bernardes,A. T.

B103 Uni£edinformationsharingsystemandcomputationalphysicsItoh, S.,Saito,T., Ohnishi,S.,Takaki,R.,Ogawa,S.

B104 Multifractality of cloudbaseheightpro£lesIvanova,K., Gospodinova,N.,Shirer, H. N.,Ackerman,T. P., Michalev, M. A.,Ausloos,M.

B105 Studyof somelasersignalsemergentfrom nonlinearopticalmediaGhelmez,M., Toma,C., Sterian,P. E.

B106 Fluctuationsof WIG- theindex of Warsaw stockexchangeMakowiec,D., Gnacínski,P.

52

B107 Neuralnetworksin imageanalysisof complex systemsMalý, M., Hrach, R.,Novotńy, D.

B108 Pressuremeasurementsin (�;=< simulations:Thecaseof lipid bilayersPenna,G. La, Minicozzi,V., Morante, S.,Rossi,G. C.

B109 Dynamicalsystem’s approachto thebusybeaver problemNameda,E., Ohira, T., Ikegami,T.

B110 Characterisationof degreeof arrangementin imageanalysisof complex systemsHrach, R.,Novotńy, D., Sobotka,M., Vicher, M., Kostern,M.

B111 Stochasticthreestatemodelwith delaySazuka,N.,Ohira, T.

B112 Synapticpolaritiesstudiedby therecurrentback-propagationOmata,K., Osana,Y., Kawamura, K.

B113 Ona£nite-dimensionalreductionfor aclassof conservative dynamicalsystemsanditsapplicationsPrykarpatska,N. K., Prykarpatsky, A. K.

B114 Finite dimensionalreductionsof conservative dynamicalsystemsandnumericalanal-ysisPrykarpatsky, A. K., Prykarpatsky, N. K.

B115 A studyon theform factorskernelfunctionZéghers,E., Christophe, Renaud.

B116 Leastsquares£ttingof apolynomialof degreetwo to asetof datapointsSheth,C. V.

B117 Patternanalysisfor packingcellsof wingsof PterygotaSeino,M., Kakazu,Y., Aoki,D.

B118 A modelof urbanmobilityBazzani,A., Giorgini, B., Servizi,G.,Turchetti,G.

B119 Applicationof parallelcomputationsfor themodellingof electromagneticwavesprop-agationin ananisotropiclayerSharkova, N. M., Andronov, I. V.

B120 Energeticsef£ciency in homogeneousforcedratchetsSintes,T., Sumithra, K.

B121 Networkedvirtual reality spacefor analyzingnumericalsimulationresultTamura, Y., Kageyama,A., Sato,T.

B122 Dynamicalbehavior of individual agentsin Hogg-HubermanmodelInoue, M., Tanaka,T., Shibata,J.

B123 Quantumspectralpropertiesof aspin-1/2particlein coupledquarticoscillatorpotentialTomiya,M., Yoshinaga,N.

B124 Opticalsolitonpropagationin coupledsystemswith randomperturbationsUmarov, B. A.

53

B125 Modi£edoscillator

-matrix methodfor scatteringVanroose, W., Broeckhove, J., Arickx,F.

B126 A numericinvestigationof avehiculartraf£c¤ow modelbasedonastochasticacceler-ationprocessWaldeer, K. T.

B127 RotatingdielectricspherenearasubstrateinterfaceWan,J. T. K., Gu,G. Q., Yu, K. W.

B128 Quasiclassicalcalculationsof Wignerfunctionsin nonlineardynamicsvia multiresolu-tionFedorova,A. N., Zeitlin, M. G.

B129 Shiftedcontourauxiliary£eldMonteCarlo:Accurateelectronicstructureof moleculesandextendedmodelsystemsBaer, R.,Neuhauser, D.

B130 A parallelMoore-Penrosegeneralizedinversealgorithmfor equilibriumnetwork ¤owsensitivity simulationCho,H., Fan,C.

B131 A fastway to optimizethedesignof anasymmetricdc–SQUIDCalidonna,C. R.,Furnari, M. M., Pagano,S.,Sarnelli,E., Testa,G.

B132 Non-relativistic electrontransportin metals:A MonteCarloapproachRahimi,M. F., Ghal-eh,N.

B133 New clusteralgorithmandits applicationto the >@? 1/2XXZ chainOtsuka,H.

B134 Contrastingmodelsfor the simulationof multi-particlecollisionsanddynamicsin aone-dimensionalspaceOyedele, J. A.

B135 DynamicMonte Carlo simulationswith a phononheatbathfor a square-latticeisingferromagnetPark, K., Novotny, M. A.

B136 Pathintegral MonteCarlostudyof a two dimensionalpolarongasTitantah,J. T., Pierleoni,C., Ciuchi, S.

B137 Studyof bifurcationsandstability in Rayleigh-B́enardconvectionPuigjaner, D., Siḿo, C., Giralt, F.

B138 Kinetic theoryfor a¤uctuatingheatconductionequationRipoll, M., Espanol, P.

B139 An alternative approachto thecomputationof critical propertieswith therenormaliza-tion groupRon,D., Swendsen,R.H.

B140 Local sensitivity computationalanalysisof stochastic3D-cyclesRyashko, L. B.,Bashkirtseva, I. A.

B141 Load-balancingof plasmaparticle-in-cellsimulationsSchüle, J., Othmer, C.

54

B142 Semi-quantalsimulationsof hydrogenunderextremeconditionsKnaup,M., Reinhard, P.-G.,Toepffer, C., Zwicknagel, G.

B143 Non-Boltzmannsamplingfor percolationandthe A -statesPottsmodelsWeigel, M.

B144 A dynamicMonteCarlostudyof random-bondPottsferromagnetwith trinarydisorderdistributionsYing, H. P., Ji, D. R.,Schülke, L.

55

Invited Plenary Contrib utions

Simulating crystal nucleation rates

DaanFrenkelInstitutefor AtomicandMolecularPhysics,Amsterdam,TheNetherlands

ClassicalNucleationTheorydatesbackto the1920’s andhasbeenthestandardtool to predictandin-terpretexperimentson (crystal)nucleation.It is now becomingpossibleto computeabsolutenucleationratesdirectly by computersimulation,even whenthe actualratesareaslow asonenucleusper cubiccentimeterpermonth! However, simulationsof crystalnucleationin colloidal suspensionsyield ratherlarge discrepancieswith experiment.In my talk, I shall review whatsimulationtells usaboutthepath-way for colloidal crystallizationandI shall discusssomeof the factorsthatmayberesponsiblefor thediscrepancy betweensimulationandexperiment.In particular, I shall discussrecentsimulationresultsthatshedanew light oncrystallizationin amorphousmaterials.

P1

Computer simulation of biomoleculesat soft interfaces

Michael L. KleinCenterfor MolecularModeling, Departmentof Chemistry

University of Pennsylvania

[email protected]

Abstractnotavailableat time of printing

P2

Modelling liquid crystal hydrodynamics

Julia YeomansUniversity of Oxford, Theoretical Physics,1 KebleRoad,

Oxford, OX1 3NP, England

Tel: 44 1865273992,Fax: 44 1865273947,E-mail: [email protected]

Thereis greatinterestin obtaininga fundamentalphysicalunderstandingof the¤ow propertiesof liquidcrystals,polymermeltsanddropletsuspensions.Thehydrodynamicsof suchcomplex ¤uidscanbecom-plicatedandvery differentfrom thatof simpleliquids becauseof thecouplingbetweenthemicroscopicstructureandthevelocity £eld.Examplesincludeshearthinningandnon-equilibriumphasetransitionssuchasbandingundershear.

Developingmodellingapproachesis challengingbecauseof thediverselengthandtimescalesinvolved.Oneattemptto overcometheproblemshasbeenthedevelopmentof mesoscalemodellingmethodssuchaslatticeBoltzmannsimulations[1]. Thesesolve thehydrodynamicequationsof motionwhile inputtingsuf£cient,albeitgeneric,molecularinformationto modeltheimportantmicroscopicphysicsof the¤uid.This is oftendoneby imposingaLandaufreeenergy functionalwhich is minimisedin equilibrium.

Lookingto extendmesoscaleapproachestonon-Newtonian¤uidswehavedevelopedalatticeBoltzmannmodel of liquid crystal hydrodynamics[2]. The approachis basedon the hydrodynamicequationsofmotionwrittenin termsof atensororderparameter[3] andisabletomodeltheisotropic,uniaxialnematic,andbiaxialnematicliquid crystalphases.Back-¤ow, thecouplingof theorderparameterto the¤ow £eld,andvariationsin the magnitudeof theorderparameterappearnaturallywithin the simulations.Hencewe areableto investigate,inter alia, therole of hydrodynamicsin themovementof topologicaldefects,domainwall movementin liquid crystalswitching,phaseorderingin liquid crystalsfollowing a quenchanddirectorcon£gurationsin a¤ow £eld.

We show thatthevelocity of topologicaldefectscanbestronglyaffectedby hydrodynamics.Defectsofdifferenttopologicalchargecoupleto the¤ow £eldin differentwaysandhencehave differentvelocitiesfor agivendriving force.As liquid crystaldevicesswitchdomainsof thenew phasehave beenobservedto grow anisotropically[4] andwe demonstratethat this canbe explainedby invoking hydrodynamiccouplingto defectswhich form at thedomainwalls.

A currentaimof theelectronicsindustryis to developbistabledeviceswhichcanretainamemoryof twodistinctdirectorcon£gurationsevenwhentheexternal£eldis switchedoff. Suchdeviceswould leadtoenormouspower savings for infrequentlyupdateddisplays.We describeswitchingin onesuchdevice,thezenithalbistablenematic,andshow thattheswitchingcanbedriving by asurface¤exoelectriceffect.

References

1. S.ChenandG.D. Doolen,AnnualRev. Fluid Mech.30329(1998).2. C. Denniston,E. OrlandiniandJ.M.Yeomans,Europhys.Lett. 52 481(2000).3. A.N. BerisandB.J.Edwards,Thermodynamicsof Flowing Systems, Oxford UniversityPress,(1994).4. E.J.Acosta,M.J.Towler andH.G. Walton,Liquid Crystals,27 977(2000).

P3

Computers in physicseducation

FranciscoEsquembreDepartamentodeMateḿaticas,UniversidaddeMurcia, 30071Murcia, Spain

phone:+34968363534,fax:+34 968264182,e-mail: [email protected]

Although the questionof whetherstudentsreally learnthe fundamentalconceptsof Physicsafter suc-ceedingintroductorycourses,has(or at leastshouldhave) alwaysworried faculty, greaterconcernhasarisenasthe£guresof enrolmentsof studentshave starteda long-lastingdecline.Of course,this prob-lem canbe dueto several causes,not all of themacademic[1]. But certainly, increasingthe degreeofsatisfactionof thestudentsandtheirultimateunderstandingof whatPhysicsis andhow exciting workingwith Physicsis for all of us,wouldhelpmaintainor evenincreasetheattractionof Physiccoursesto bothfutureprofessionalsandstudentsfrom otherdisciplines.

As part of the reactionto this concern,many faculty have turnedtheir eyesto computersasa tool toimprove their day-to-daytaskof lecturing.However, it is not clearthat just usinga new mediaactuallyimprovesthelearning[2]. Thecorrectapproach(andthis is theonethatwewill defendin ourexposition)seemsto beto learnaboutall thework conductedin thepasttwo decadesin the£eldof PhysicsEducationResearch(PER),andusetheir alreadywidely acceptedcore of resultsto designand implementnewsuccessfulteachingstrategies[3].

Fortunatelyfor thoseinterestedandkeenon computers,it turnsout thatmany of the featuresand’bestpractices’thatPERrecommends[4] arenot only possiblewith computers,but in somecases,they arevery dif£cult to implement(in thereasonablelimited time thatwe areusuallygivento teach)wi

Documents

Publication Series of the John von Neumann Institute for ... NIC series vol 8.pdfLev N. Shchur, Landau Institute, Chernogolovka, Russia Chandra V. Sheth, University of Zambia, Zambia