The XXIXth IUPAP Conference on Computational Physics CCP2017 · The XXIXth IUPAP Conference on Computational Physics CCP2017 Paris ... (Los Alamos National Laboratory, USA) ... (State

TheXXIXthIUPAPConferenceonComputationalPhysics

CCP2017

Paris,9-13July2017

CCP2017,Paris9th-13thJuly2017 ccp2017.sciencesconf.org

WelcometoCCP2017

We are delighted to welcome you to the XXIXth IUPAPConference in Computational Physics at the CampusJussieu, UPMC, ideally located in the center of Paris.Attendees can look forward to three and a half days ofexciting and stimulating talks covering all fields ofcomputationalphysics.Theseincludenineplenarylecturesin the main auditorium of the conference center. TheYoung Scientific Prize 2017 of the IUPAP C20 commissionwill be awarded on this occasion to Glen Evenbly. Theconferenceisfollowedbyonehalf-dayspin-offmeetingonthehistoryofsimulation.

The IUPAPConference inComputationalPhysics (CCP) isaseries of conferences held annually under the auspices oftheInternationalUnionofPureandAppliedPhysics(IUPAP)on the basis of endorsement by its Commission onComputational Physics (C20). The application ofcomputation is ever increasing and far-reaching in allaspectsof scienceand so inphysics. It is amajorbuildingblock of the modern day science. This 29th edition willpresent the latest techniques and discoveries to thecomputational scientists working in various branches inphysicsandcloselyrelatedareas.

Theproceedingsoftheconferencewillbepublishedintheopen access Journal of Physics: Conference Series (JPCS)fromIOPscience.Thebookofabstractcanbedownloadedforfreefromtheconferencewebsite.

CCP2017 is grateful to its local host UPMC and to thesponsoring institutions for their support and to allparticipantsforcontributingtoarichscientificprogram.

ScientificTopics

Education

Astrophysics

Nuclear,ParticleandFieldsPhysics

Atomic,MolecularandOpticalPhysics

QuantumManyBodyPhysics

ClassicalStatisticalMechanics

FluidDynamics:fromMacro-toNano-fluidics

ChemicalPhysics

SoftMatterandBiophysics

MaterialsScience

EnergyStorageandProduction

GeosciencesandClimateModeling

ConferenceChairs

A.MarcoSaitta(UPMC,Paris)RiccardoSpezia(CNRS–Universitéd’Evry,Evry)RodolpheVuilleumier(ENS–UPMC,Paris)

ConferenceSponsors

InternationalScientificCommitteeHai-QingLin(BejingComputationalScienceResearchCenter,China)JoanAdler(IsraelInstitutofTechnology,Israel)ConstantiaAlexandrou(TheCyprusInstitute,Cyprus)WandaAndreoni(EcolePolytechniqueFédéraledeLausanne,Switzerland)NorbertAttig(JulichSupercomputingCenter,Germany)StefanoBaroni(SISSA,Trieste,Italy)SitangshuBikasSantra(IndianInstituteofTechnologyGuwahati,India)MarcEtienneBrachet(EcoleNormaleSupérieuredeParis,France)NithayaChetty(NationalResearchFoundation,SouthAfrica)GiovanniCiccotti(UniversitàdiRoma"LaSapienza",Italy)PereColet(ConsejoSuperiordeInvestigacionesCientíficas,Spain)RonaldDickman(FederalUniversityofMinasGerais,Brasil)HansFangohr(UniversityofSouthampton,UK)DaanFrenkel(UniversityofCambridge,UK)JamesGubernatis(LosAlamosNationalLaboratory,USA)AlexHansen(NorvegianUniversityofScienceandTechnology,Norway)SuklyunHong(SejongUniversity,SouthKorea)MasatoshiImada(UniversityofTokyo,Japan)BarryM.Klein(UniversityofCaliforniaDavis,USA)WernerKrauth(EcoleNormaleSupérieuredeParis,France)GeorgKresse(UniversityofVienna,Austria)DavidP.Landau(UniversityofGeorgia,USA)RichardLiska(CzechTechnicalUniversityinPrague,CzechRepublic)PriyaMahadevan(S.N.BoseNatinalCenterofBasicSciences,India)MicheleParrinello(ETHZurch,Switzerland)PurusattamRay(TheInstituteofMathematicalSciences,India)MathieuSalanne(UniversitéPierreetMarieCurie,France)AndersW.Sandvik(BostonUniversity,USA)LevShchur(RussianAcademyofScience,Russia)JianweiSun(TempleUniversity,USA)HideakeTakabe(OsakaUniversity,Japan)Maria-RoserValent(UniverityofFrankfurt,Germany)Wei-MinWang(ChineseAcademyofSciences,China)

LocalScientificCommitteeMarcBaaden(CNRS/IPBC)SilkeBiermann(EcolePolytechnique)LydéricBocquet(CNRS/ENSParis)Marie-LaureBocquet(CNRS/ENSParis)MatteoCacciari(UniversitéParisDiderot)MicheleCasula(CNRS/UniversitéPierreetMarieCurie)PhilippeDepondt(UniversitéPierreetMarieCurie)FrédéricDerue(CNRS/UniversitéPierreetMarieCurie)Jean-LouisDufresne(CNRS/EcolePolytechnique)BenjaminFuks(UniversitéPierreetMarieCurie)Marie-PierreGaigeot(Universitéd'Evry-Val-d'Essonne)PaulIndelicato(CNRS/UniversitéPierreetMarieCurie)DamienLaage(CNRS/ENSParis)MicheleLazzeri(CNRS/UniversitéPierreetMarieCurie)FabioPietrucci(UniversitéPierreetMarieCurie)NicolasRambaux(UniversitéPierreetMarieCurie/ObservatoiredeParis)BenjaminRotenberg(CNRS/UniversitéPierreetMarieCurie)MathieuSalanne(UniversitéPierreetMarieCurie)EmmanuelTrizac(UniversitéParisSud)AngelaVasanelli(UniversitéParisDiderot)PascalViot(UniversitéPierreetMarieCurie)FélixWerner(CNRS/ENSParis)

LocalOrganizingCommitteeThéauDebroisePaulineGalyBenoitGrosjeanVeronicaMacalusoMathieuMoogFelixMouhatAndreaPerez-VillaDanielleRaddasFarshudSorourifar


Monday10.07Plenarysession–Auditorium(PLN-1)Chair:S.Baroni08:50-09:00 Welcome

A.M.Saitta,R.Spezia,R.Vuilleumier(UPMC)

09:00-10:00 Plenary-Materialsdiscoveryandscientificdesignbycomputation:whatdoesittake?G.Galli(U.ofChicago)

10:00-11:00 Plenary-MultiscaleLatticeBoltzmannSimulationsatthePhysics-BiologyInterfaceS.Succi(CNR,Rome)

Coffeebreak

11:30-12:30 Plenary-TheQuantumWayofDoingComputationsR.Blatt(UniversitätInnsbruck)

Lunch

MaterialsSciences–Room108/44-45(MS-1)Chair:G.Galli14:00-14:40 Keynote-CarandParrinellomeetGreenandKubo:

simulatingheattransportfromabinitioequilibriummoleculardynamics.S.Baroni(SISSA,Trieste)

14:40-15:05 Phonon-phononinteractionsinsemiconductorsandinbismuth,andtheireffectontheelectronicandthermaltransport.N.Vast(LaboratoiredesSolidesIrradiés)

15:05-15:30 Quantummodelofopticalpropertiesandthermalemissionofsuperradiantelectronicexcitations.A.Vasanelli(CNRS,Univ.Paris7)

Coffeebreak

16:00-16:25 Quantumeffectonsitepreferenceanddiffusionofinterstitialhydrogeninface-centeredcubicmetals.H.Kimizuka(OsakaUniversity)

16:25-16:50 StructuralanddynamicalpropertiesofmethanehydrateunderhighpressureviaRamanspectroscopyandfirst-principlesmoleculardynamicsincludingnuclearquantumeffects.S.Schaack(INSP,UPMC)

16:50-17:15 RegulationofstructureandthermoelectricpropertiesofthesmallestSnTenanowiresviaencapsulationwithinsingle-walledcarbonnanotubes.A.Vasylenko(Dept.OfPhysics,Warwick)

17:15-17:40 Multiscalemodellingofnanoscalematerialsandelectronictransport.W.Wenzel(KarlsruheInstituteofTechnology)

ClassicalStatisticalMechanics–Room105/44-54(CSM-1)Chair:S.Succi14:00-14:40 Keynote-Scalableandefficientfirst-principlesbased

MonteCarlosimulationsonhighperformancecomputersY.W.Li(OakRidgeNationalLaboratory)

14:40-15:05 Wang-LandaualgorithmwiththecontrolofaccuracyL.Shchur(LandauInstituteforTheor.Phys.)

15:05-15:30 Largedeviationsforequilibriumandnon–equilibriumprocessesA.Hartmann(Univ.ofOldenburg)

Coffeebreak

16:00-16:25 Computationsofself-assemblyofrod-likeparticlesonaplaneY.Tarasevich(AstrakhanStateUniversity)

16:25-16:50 Vapornucleationunderextremeconfinement.S.Meloni(Univ.ofRome"Sapienza")

16:50-17:15 Nucleationtopercolation:crackgrowthinrandomspringladderP.Ray(TheInstituteofMathematicalSciences)

ChemicalPhysics–Room106/44-45(CP-1)Chair:B.Peters14:00-14:40 Keynote-ModellingSupramolecularPolymers

B.Sundaram(JNCASR,India)

14:40-15:05 SFGspectroscopyofSilica/waterinterfacesbyDFT-MDsimulationsS.Pezzotti(LAMBE,Evry)

15:05-15:30 ImprovingSolubilityinSupercriticalCO2:TheoreticalStudiesofCO2-philicCompoundsandSolubilizersF.Ingrosso(SRSMC,Nancy)

Coffeebreak

16:00-16:25 SimplifyingcalculationsofIRandRamanspectrafromDFT-basedmoleculardynamicssimulationsD.R.Galimberti(LAMBE,Evry)

16:25-16:50 VibrationalenergyrelaxationatwaterinterfacesfromabinitiomoleculardynamicssimulationsD.Lesnicki(UniversityMainz)

16:50-17:15 All-trans,all-cisandmixedisomersofazobenzenestar:AmultiscalesimulationstudyM.Koch(TechnischeUniversitätDresden)

17:15-17:40 HiddenBeneaththeSurface:OriginoftheObservedEnantioselectiveAdsorptiononPdGa(111)D.Passerone(EMPA,Switzerland)

QuantumManyBodyPhysics–Room107/44-54(QMB-1)Chair:M.Casula14:00-14:40 Keynote-ClustermultipoletheoryforanomalousHall

effectinantiferromagnetsR.Arita(RIKENCenterforEmergentMatterScience)

14:40-15:05 Spin-ChargeCouplinginUnconventionalSuperconductors:InsightsfromDiffusionMonteCarloA.Narayan(MaterialsTheory,ETHZurich)

15:05-15:30 Dopingdependenceofchargeorderinelectron-dopedcupratesuperconductorsS.Feng(BeijingNormalUniversity)

Coffeebreak

16:00-16:25 CarbonnanotubesasexcitonicinsulatorsM.Rontani(CNR,Modena)

16:25-16:50 RecentAdvancesinThermally-Assisted-OccupationDensityFunctionalTheory(TAO-DFT)J.-D.Chai(NationalTaiwanUniversity)

16:50-17:15 DephasinganddisordereffectsinthetopologicalsystemsX.C.Xie(PekingUniversity)

17:15-17:40 NatureofQuasi-ParticleExcitationsintheSpin-1/2Square-LatticeHeisenbergAntiferromagnetH.Shao(BostonUniversityandBeijingComputationalScienceResearchCenter)

Atomic,MolecularandOpticalPhysicsRoom109/44-54(AMOP-1)Chair:F.Werner14:00-14:40 Keynote-Towardscontrolleddescriptionofcorrelated

fermions:diagrammaticMonteCarlofortheHubbardmodel.E.Kozik(King'sCollegeLondon)

14:40-15:05 C++QED:aframeworkforsimulatingopenquantumdynamics–thefirsttenyearsA.Vukics(CentreforPhysicsoftheHungarianAcademyofSciences)

15:05-15:30 NumericalsimulationofsympatheticcoolinginradiofrequencyiontrapsforstudiesonantimatterN.Sillitoe(LaboratoireKastlerBrossel)

Coffeebreak

Postersession–Patio,18:00-20:00


Tuesday11.07Plenarysession–Auditorium(PLN-2)Chair:R.Vuilleumier09:00-10:00 Plenary-NuclearPhysicsasPrecisionScience

Ulf-GMeißner(UniversitätBonnandForschungszentrumJülich)

10:00-11:00 Plenary-NumericalRelativityintheEraofMulti-MessengerAstronomyM.Campanelli(RochesterInstituteofTechnology)

Coffeebreak

11:30-12:30 Plenary-MultiscalecharacterizationofmacromoleculardynamicsC.Clementi(RiceUniversity)

Lunch

MaterialsScience–Room108/44-45(MS-2)Chair:B.Sundaram13:50-14:15 Absenceofspinedgepolarizationofacenesinthelong-

chainlimitM.Casula(CNRS,UPMC)

14:15-14:40 Accurateground-statecorrelationenergieswithintheRPAandbeyond:TheoryandapplicationstomoleculesandzeolitesD.Rocca(LaboratoireCRM2)

14:40-15:05 ElectronicandStructuralPropertiesofK-dopedNiOMott-Insulator:QuantumMonteCarloStudyH.Shin(ArgonneNationalLaboratory)

15:05-15:30 Developmentofajointrefinementmodelfortheone-electronreduceddensitymatrixusingdifferentdatasetsS.Gueddida(CentraleSupélecParis)

Coffeebreak

16:00-16:25 Interplaybetweenmorphologyandpropertiesofcore-shellFe@AunanoparticlesM.Benoit(CEMES,Toulouse)

16:25-16:50 UV-VisibleAbsorptionSpectraofSilverClustersfromTDDFTCalculationsR.Schira(InstitutLumièreMatière,Grenoble)

16:50-17:15 OnthecoordinationoftheZn(II)ioninbistriflimide-basedIonicLiquids:StructuralanddynamicspropertiesatvaryingnatureofthecationF.Sessa(UniversitàdiRoma"LaSapienza")

17:15-17:40 UnravelingtheIcosahedralgeometryofalightlanthanoidioninaproticionicliquid:acombinedMolecularDynamicsandEXAFSstudyA.Serva(UniversitàdiRoma"LaSapienza")

ClassicalStatisticalMechanics–Room105/44-54(CSM-2)Chair:L.Shchur13:50-14:15 DeepLearningforFatigueEstimationontheBasisof

MultimodalHuman-MachineInteractionsN.Gordienko(NationalTechnicalUniversityofUkraine)

14:15-14:40 Non-canonicalspinglassofpolyhedralspinmodelsonquasi-regularlatticesT.Surungan(HasanuddinUniversity,Indonesia)

14:40-15:05 SynchronisationofConservativeParallelDiscreteEventSimulationsinSmallWorldNetworkL.Ziganurova(ScienceCenterinChernogolovka,Moscow)

15:05-15:30 GPUacceleratedpopulationannealingalgorithmanditsapplicationtofirst-andsecond-orderphasetransitions–L.Barash(LandauInstituteforTheoreticalPhysics)

Coffeebreak

16:00-16:25 PhasetransitionsinevolutionaryspacegamesE.Burovski(StateUniversityHigherSchoolofEconomics,Moscow)

16:25-16:50 Contouranalysisofmulti-affinenanostructureAZOthinfilmsS.Hosseinabadi(IslamicAzadUniversity,Tehran,Iran)

16:50-17:15 Meltingtransitionofskyrmionlatticeinatwo-dimensionalchiralmagnetY.Nishikawa(TheUniversityofTokyo)

17:15-17:40 EffectoftemperaturespecificationonsimulatedergodicityR.Ocaya(UniversityoftheFreeState,SouthAfrica)

ChemicalPhysics–Room106/44-45(CP-2)Chair:G.Ciccotti14:00-14:40 Keynote-RareEventsMethods,ReactionCoordinates,

andUsefulRateTheoriesB.Peters(UniversityofCalifornia,SantaBarbara)

14:40-15:05 AbinitiomoleculardynamicssimulationsofRNAnucleotidesinhydrothermalprebioticenvironmentA.PérezVilla(IMPMC,UPMC)

15:05-15:30 OpenBoundary/Grand-CanonicalAdaptiveResolutionSimulationsofIonicLiquidsC.Krekeler(FreieUniversitätBerlin)

Coffeebreak

16:00-16:25 OnthedynamicsthroughaconicalintersectionF.Agostini(UniversityParis-Sud,UniversityParis-Saclay)

16:25-16:50 NuclearquantumeffectsinmoleculardynamicssimulationsH.Dammak(CentraleSupélec)

16:50-17:15 Estimatingthermodynamicexpectationsandfreeenergiesinexpandedensemblesimulations:systematicvariancereductionthroughconditioningM.Athenes(CEA,France)

17:15-17:40 Freeenergiesofsolvationandbinding,andsolventpositionsaroundanymoleculeinfewminutesbyrigorousliquidstatethéoriesM.Levesque(ENS,UPMC)

QuantumManyBodyPhysics–Room107/44-54(QMB-2)Chair:H.-Q.Lin13:50-14:15 Abinitioapproachtostrongcorrelationsinlanthanide

compounds:fromlocalizedmagnetstoheavy-fermions.–L.Pourovskii(EcolePolytechnique)

14:15-14:40 SimulationsofelectronenergylossspectrawithturboEELSO.Motornyi(EcolePolytechnique)

14:40-15:05 ControlledsummationofdiagrammaticseriesfortheunitaryFermigas:bolddiagrammaticMonteCarlo,large-orderasymptoticsandconformal-Boreltransformation–F.Werner(LaboratoireKastlerBrossel,ENS)

15:05-15:30 TowardsexascalesimulationsofquantumsuperfluidsfarfromequilibriumP.Magierski(WarsawUniversityofTechnology)

Coffeebreak

16:00-16:25 Assessingtheoreticalspectroscopyfromnovelfirst-principleapproachesS.Backes(EcolePolytechnique)

16:25-16:50 Off-DiagonalExpansionQuantumMonteCarloI.Hen(UniversityofSouthernCalifornia,LosAngeles)

16:50-17:15 Dynamicsofnuclearfissionwithinthetime-dependentgeneratorcoordinatemethodD.Regnier(InstitutdePhysiqueNucléaired'Orsay)


17:16-17:40 ConnectedDeterminantDiagrammaticMonteCarlo:polynomial-timecomplexitythankstothefermionicsignR.Rossi(LaboratoiredePhysiqueStatistiquedel'ENS)

SoftMatterandBiophysics–Room109/44-54(SMB-1)Chair:C.Clementi14:00-14:40 Keynote-Molecularsimulationsofmembranesensing

andremodelingG.Hummer(MPIBiophysics,GoetheUniv.Frankfurt)

14:40-15:05 ElectronTransferinOrganicandBiologicalMaterialsA.Carof(UniversityCollegeLondon)

15:05-15:30 ProteinadaptationtohightemperaturesdoesnotnecessaryrequireenhancedmechanicalstabilityG.Stirnemann(IBPC,Paris)

Coffeebreak

16:00-16:25 ThechallengeforGram-negativebacteria:Towardsin-silicoscreeningofantibioticsforfastpermeationthroughnanoporesM.Ceccarelli(UniversityofCagliari,Italy)

16:25-16:50 FindingproteinfoldingfunnelsinrandomnetworksM.Kikuchi(OsakaUniversity)

16:50-17:15 Theoreticalstudiesonstabilityanddynamicsofproteincomplexbyacoarse-grainedmodelH.Nagao(KanazawaUniversity)

17:15-17:40 WeakNanoscaleChaosAndAnomalousRelaxationinDNAA.Mazur(IBPC,Paris)

Postersession–Patio,18:00-19:30

GalaDinner–LaCoupole,20:00-22:00

Wednesday12.07

Plenarysession–Auditorium(PLN-3)Chair:J.Adler09:00-10:00 Plenary-PotentialEnergySurfacesandBerryPhases

beyondtheBorn-OppenheimerApproximation:ANewApproachtoNon-AadiabaticDynamicsE.K.U.GrossMaxPlanckInstitute,Halle)

10:00-11:00 Plenary-TheoreticalPhysicsisMorethanEquations:TheAfricanSchoolforElectronicStructureMethodsandApplicationsR.M.Martin(UniversityofIllinoisatUrbanaChampaign,StanfordUniversity)

Coffeebreak

11:30-12:30 YSP2017award-TensorNetworkRenormalizationGlenBrianEvenbly(UniversityofSherbrooke)

Lunch

MaterialsScience–Room108/44-45(MS-3)Chair:M.Lazzeri14:15-14:40 ChemisorptionofHydroxidesonCarbonandBoron

NitrideNanomaterialsfromAbInitioCalculationsB.Grosjean(ÉcoleNormaleSupérieure,Paris)

14:40-15:05 MultiscaleModelingoftheInsertionandDiffusionofH-3andCl-36inUNGGGraphiteChristophLechner(EDFR&D)

15:05-15:30 MoleculardynamicsmodelingofgraphiteandgraphenemeltingN.Orekhov(MoscowInstituteofPhysicsandTechnology)

Coffeebreak

16:00-16:25 AtomisticSimulationsoftheAssemblyofLargeGoldNanocrystalsJ.Richardi(UPMC,Paris)

16:25-16:50 OntheoxidationstateoftitaniumintitaniumdioxideS.Manzhos(NationalUniversityofSingapore)

16:50-17:15 Abinitiostudyofinorganicperovskites:towardsthepredictionofPbZr_1-x_Ti_x_O_3(PZT)IRspectrumY.Peperstraete(SynchrotronSOLEIL)

17:15-17:40 StudyoftheferroelectricpropertiesofepitaxiallystrainedSrTaO2NbymeansofDFTall-electronsfirstprinciplescalculations.RobertoAlonso(Conicet,Argentina)

Nuclear,ParticleandFieldsPhysics–Room105/44-54(NPFP-1)Chair:G.B.Evenbly14:00-14:40 Keynote-MachineLearningfromtheprotonstructureto

HiggspairproductionattheLHCJ.Rojo(VrijeUniversity,Amsterdam)

14:40-15:05 TransformedLatticeRulesforFeynmanLoopIntegralsE.deDoncker(WesternMichiganUniversity)

15:05-15:30 ATLASTrackreconstructionattheenergyfrontierA.Kastanas(KTHRoyalInstituteofTechnology)

Coffeebreak

16:00-16:25 ThenewATLASFastCalorimeterSimulationH.Ahmed(UniversityofEdinburgh)

16:25-16:50 StatisticalandsystematicerrorsintheanalysisofmultipledatasetsO.Selyugin(UniversitedeLiege)

16:50-17:15 Novelmethodsintrack-basedalignmenttocorrectfortime-dependentdistortionsoftheATLASInnerDetectorOscarEstrada(CERN)

17:15-17:40 PrimaryVertexReconstructionwiththeATLASexperimentD.Casper(CERN)

ClassicalStatisticalMechanics–Room107/44-54(CSM-3)Chair:E.Trizac13:50-14:15 RandomFieldIsingModelwithConservedKinetics:

Super-UniversalityViolation,LogarithmicGrowthLawandtheGeneralizedTomitaSumRuleV.Banerjee(IndianInstituteofTechnology,Delhi)

14:15-14:40 ImprovingandtestingthepopulationannealingMonteCarloalgorithmMartinWeigel(CoventryUniversity)

QuantumManyBodyPhysics–Room107/44-54(QMB-3)Chair:T.Xiang14:40-15:05 CoupledElectron-IonMonteCarlostudyofhydrogen

underextremeconditionsMarkusHolzmann(CNRS,UniversitéGrenoble-Alpes)

15:05-15:30 Hybridstochastic-deterministiccalculationofthesecond-orderperturbativecontributionofmultireferenceperturbationtheoryY.Garniron(IRSAMC)

Coffeebreak

16:00-16:25 Importanceofcorrelationeffectsfortheoreticaldescriptionofpressureinducedelectronictransitions:IMT,ETT,CLC.I.Abrikosov(LinköpingUniversity,Sweden)


16:25-16:50 Proposalofanewfullyuncontractedmulti-referenceperturbationtheoryE.Giner(MPIforSolidStateResearch)

16:50-17:15 DiagrammaticextensionsofDMFT:NonlocalinteractionsandnonlocalcorrélationsE.vanLoon(RadboudUniversity,Nijmegen)

SoftMatterandBiophysics–Room109/44-54(SMB-2)Chair:G.Hummer14:15-14:40 ConformationaldynamicsofthehumanGuanylate

bindingprotein1fromHamiltonianreplicaexchangeMDsimulationsandFRETexperimentsB.Barz(JülichResearchCentre,UniversityDüsseldorf)

14:40-15:05 MesoscaleHydrodynamicSimulationofMicroswimmersR.Winkler(Forschungszentrum)

15:05-15:30 MonteCarlosimulationforpatternformationofrun-and-tumblechemotacticbacteriaS.Yasuda(UniversityofHyogo)

Coffeebreak

16:00-16:25 Transitiontonetworksynchronizationinneuronalcultures:modellingtheactivityburstswithanadaptive2DdynamicalmodelP.Monceau(UniversitéParis-Diderot)

16:25-16:50 ViscoelastichydrodynamicinteractionsandanomalousCMdiffusioninpolymermelts:influenceofthermostatandsimulationboxH.Meyer(InstitutCharlesSadron)

FLuiddynamics:frommacrotonano–Room109/44-54(FD-1)Chair:D.Passerone16:50-17:15 Numericalinvestigationonspreadingbehavioroffalling

dropletoninclinedsurfaceS.Pati(NationalInstituteofTechnologySilchar,India)

17:15-17:40 Solidificationofasimpleliquidnearwallinhigh-speedlubricationflowsShugoYasuda(UniversityofHyogo)

EnergyStorageandProduction–Room106/44-45(ESP-1)Chair:R.Spezia14:00-14:40 Keynote-UnderstandingIonicliquidsroleinenergy

applicationfromcalculationsB.Kirchner(UniversityofBonn)

14:40-15:05 ModellingNanoporousGrapheneBasedSupercapacitorsT.MéndezMorales(MaisondelaSimulation–CEA)

15:05-15:30 ConfinementEffectsonanElectronTransferReactioninNanoporousCarbonElectrodesZ.LI(CEA–UPMC–RS2E)

Coffeebreak

ChemicalPhysics–Room106/44-45(CP-3)Chair:M.Salanne16:00-16:25 Analysisoflocalbond-orientationalorderforliquid

galliumatambientpressureT.-M.Wu(NationalChiao-TungUniversity)

16:25-16:50 Interlayerbindingofbilayerbluephosphorus:quantumMonteCarlostudyJ.Ahn(KonkukUniversity)

Thursday13.07MorningMaterialsScience–Room108/44-45(MS-4)Chair:M.-L.Bocquet09:00-09:40 Keynote-Embeddedmany-bodyperturbationtheories

fororganicoptoelectronicsX.Blase(InstitutNéel)

09:40-10:05 Opticalpropertiesofsingle-moleculejunctionsHerveBulou(IPCM,Strasbourg)

10:05-10:30 OnscreeninginorganicsemiconductorsS.Gueddida(CentraleSupélecParis)

Coffeebreak

11:00-11:25 BuckledmonolayerofGaAsundertransverseelectricfieldB.Prasad(NationalInstituteofTechnology,Surat)

11:25-11:50 NumericalanalysisofBrillouinzoneintegrationmethodsA.Levitt(MATHERIALS)

FLuiddynamics:frommacrotonano–Room109/44-54(FD-2)Chair:B.Rotenberg09:00-09:40 Keynote-Hydrationfrictioninnano-confinement:from

bulkviainterfacialtodryfrictionR.Netz(TUBerlin)

09:40-10:05 Moleculardynamicssimulationsofdiffusio-osmoticflowdrivenbychemicalpotentialgradientH.Yoshida(ENS,Paris,ToyotaCentralR&DLabs.,Inc.)

10:05-10:30 Multiscalemodellingofionadsorptionandelectrokineticphenomenainporousoxides.J.-F.Dufrêche(ICSM,Marcoule)

Coffeebreak

11:00-11:25 TransienthydrodynamicfinitesizeeffectsinsimulationsunderperiodicboundaryconditionsA.Asta(Phenix,UPMC)

11:25-11:50 Designcriteriaforunderwatersuperhydrophobicity:arare-eventmoleculardynamicsstudyMatteoAmabili(UniversityofRome”LaSapienza”)

GeosciencesandClimateModelling–Room105/44-54(Geo-1)Chair:A.Vasanelli09:00-09:40 Keynote-Towardshigh-resolutionclimatemodels

C.Schär,(ETHZurich)

09:40-10:05 BridgingtheScaleHierarchyProbleminBiogeochemicalModelsF.Paparella(NewYorkUniversityAbuDhabi)

10:05-10:30 HierarchiesofcomplexityinEarthSystemModelingV.Balaji(PrincetonUniversity)

CoffeeBreak

11:00-11:25 ImportanceofafullyanharmonictreatmentofequilibriumisotopefractionationpropertiesofdissolvedionicspeciesasevidencedbyLi+(aq)M.Méheut(GéosciencesEnvironnementToulouse)

11:25-11:50 InvestigatingthepropertiesofsilicateandcarbonatemeltsatEarth'smantleconditionsbymoleculardynamicssimulationNicolasSator(UPMC,Paris)


QuantumManyBodyPhysics–Room107/44-54(QMB-4)Chair:S.Biermann09:00-09:40 Keynote-GaplessSpin-LiquidGroundStateintheS=1/2

KagomeAntiferromagnetT.Xiang(ChineseAcademy)

09:40-10:05 Quantumspinphasesemergedfromtheinterplaybetweenstrongcorrelationandspin-orbitalcouplingJ.Li(NanjingUniversity)

10:05-10:30 Short-timequantumcriticaldynamicsforIsingmodelinatransversefieldD.Yao,(SunYat-SenUniversity)

Coffeebreak

EnergyStorageandProduction–Room107/44-54(ESP-2)Chair:B.Kirchner11:00-11:25 ProtonMobilityinProticIonicLiquids:NewResultsfrom

TheoreticalCalculationsE.Bodo(UniversityofRome"LaSapienza")

11:25-11:50 ComparativeDensityFunctionalTheory-DensityFunctionalTightBindingstudyoffullerenederivatives:effectsofaddends,buckyballsize,andcrystallinityonpropertiesaffectingsolarcellfunctionalityS.Manzhos(NationalUniversityofSingapore)

Astrophysics–Room106/44-45(Astro)Chair:P.Ray09:00-09:40 Keynote-Gravitationalwaves:Thenewfrontierof

astrophysicsP.Ajith(InternationalCentreforTheoreticalSciences)

09:40-10:05 Simulationofmagnetorotationalprocessesincore-collapsedsupernovaeS.Moiseenko(SpaceResearchInstitute,Russia)

10:05-10:30 ModelingofFragmentationandDensityStratificationintheProcessofShockInteractionwithMolecularCloudsonGridswithVeryLargeResolutionB.Rybakin(LomonosovMoscowState)

Coffeebreak

Education–Room106/44-45(Educ)Chair:R.Martin11:00-11:25 Groundstatesofliquidcrystalswithcolloids:aprojectfor

undergraduatestudentsJ.Adler(Technion-IsraelInstituteofTechnology)

11:25-11:50 Toolkit-basedapproachtoundergraduatetraininginmoleculardynamicsRichardOcaya(UniversityoftheFreeState)

11:50-12:15 TimeevolutionoftheunstablesolitonsolutionfordustacousticwaveswithtrappedélectronsS.Phibanchon(FacultyofEducation,BuraphaUniveristy)

ConcludingRemarks–Room108/44-4512:30-12:45 Conclusions

A.M.Saitta,R.Spezia,R.Vuilleumier

Thursday13.07Afternoon:Spin-offmeetingonthehistoryofsimulation

AmphitheaterCharpakChair:D.BorgisandE.Vanden-Eijnden14:00-14:45 TheBirth,RiseandTriumphofMolecularDynamics

J.-P.Hansen(Cambridge–UPMC)

14:45-15:30 ElectronicStructureComputationfromthefirstyearsaftertheadventofquantummechanicstochallengestodayR.Martin(UniversityofIllinois)

Coffeebreak

16:00-16:45 HowhasMolecularSimulationcontributedtothedreamofTheoreticalphysics?AnattemptatanhistoricalreconstructionG.Ciccotti(UniverityofRome«LaSapienza»)

16:45-17:15 RoundTableD.Borgis(Maisondelasimulation–ENS),E.Vanden-Eijnden(NewYorkUniversity)


Listofposters

AstrophysicsP1. PropagationofDust-IonAcoustic(DIA)wavesinmulti-species

plasmawithCairn'sdistributedelectrons,quantumeffectsininertialesselectronsandionsKalitaBhabenChandra,DasSamiran

P2. Investigationofdustionacoustic(DIA)solitonsinmulticomponentplasmawithrelativisticionsandCairnsdistributedélectronsDasSamiran,B.C.Kalita

P3 TheroleoftheorderofperturbationanditsdeterminationintheprocessofenforcingdiscreteKorteweg-de-VriessolitonstomodifiedKorte-de-VriessolitonsasmeansofcontinuumhypothesisinamulticomponentdustyplasmaKalitaBhaben

P4 ComplexityCmpandTime'sArrowRajilicZoran

Nuclear,ParticleandFieldsPhysicsP5. Computationalstudyingenergyandspectralparametersofhadronic

(pionic)atomswithaccountofthestrongpion-nuclearinteractionDubrovskayaYuliya

P6. ComputationalstudyingthehyperfineandelectroweakinteractionandparityviolationinheavyfiniteFermi-systems:AdvancedCodeKhetseliusOlga

P7. ConfinementandChiralPhaseTransitioninDualQCDFormulation.PunethaGarima

P8. SU(3)DualQCDformulationandquark-hadronphasetransitionPunethaGarima

P9. ImplicationsofgeneralleptonmassmatricesinthestandardmodelforNeutrinolessDoubleBetaDecayparametermeeSharmaSamandeep

Atomic,MolecularandOpticalPhysicsP10. AdvancedcomputationalapproachtostudyingRydbergand

autoionizationresonancesinspectraofheavylanthanidesandactinidesTernovskyValentin

P11. AdvancedcomputationalapproachtononlineardynamicsoflasersystemswithelementsofachaosTernovskyValentin

P12. AdvancedrelativisticmodelpotentialapproachtocomputingtheradiationtransitioncharacteristicsforatomsandmultichargedionsBuyadzhiVasily

P13. Advancedcomputationalapproachinelectron-collisionalspectroscopyofatomsandmultichargedionsinplasmasBuyadzhiVasily

P14. Cooperativelaserelectron-gamma-nuclearphenomenaindynamicsandspectroscopyofmolecules:AdvancedComputationalCodeGlushkovAlexander

P15. NewrelativisticcomputationalenergyapproachtoheavyFermi-systemsinasuperstrongfield:ACStarkandmulti-photonresonancesGlushkovAlexander

P16. Advancedcomputationalcodeto«shake-up»andNEETeffectsinlaserelectron-gamma-nuclearspectroscopyofatomsandionsKhetseliusOlga

P17. ModulationofIntenseFemtosecondLaserPulsebyastrongmagneticfieldShuXiaofang

P18. SuperexchangeInteratomicCoulombicdecaybyFano-ADC-StieltjesmethodVotavov·Petra

P19. ProjectileChargeEffectonElectronandPositronImpactSingleIonizationCrossSectionsofPlasmaRelevantMolecularTargetsSinghPrithvi

P20. ComputersimulationoftheinteractionoffullerenewithnanographeneStelmakhVasiliy

P21. Ab-initiocalculationoftheelectronicgap,therefractifindexof(PbTe),(SrTe)andLeadstrontiumtelluridealloys(Pb1-xSrxTe).SifiChahra,ChouitFairouz,SifiChahra

QuantumManyBodyPhysicsP22. Quatumphasetransitioninathree-dimensionaldimerized

HeisenbergmodelonacorundumlatticeMiyaharaShin

P23. EnhancementofsuperconductingcorrelationsbychargeandspinorderingincoupledelectronandspinsystemsFarkasovskyPavol

P24. QuantumMonteCarlocalculationsofelasticpropertiesofone-dimensionalcarbonchainHongIuegyun

P25. Determinationofenergiesdanwavefunctionsofaquantummany-bodysystembythefinitedifferencetimedomain(FDTD)withtheHartreeFock(HF)approximationSudiartaIWayan

P26 PredictionofelectronicandopticalpropertiesofZnAl2Te4defectchalcopyritesemiconductor:anab-initiostudyTripathySusantaKumar

ClassicalStatisticalMechanicsP27. Coarseanalysisofnon-equilibriumcollectivephenomena:

BifurcationanalysisoftheoptimalvelocitymodelusingdiffusionmapsSugiyamaYuki

P28. MonteCarloStudyofaThreeStatesSpinModelLuqueLuciana

P29 StudyofthekineticeffectsinhomogeneousandheterogeneousbubblecavitationviaatomisticsimulationsMarchioSara

P30. TheSAPBCmethodonlocal,non-clusterupdatesalgorithmsofMonteCarlosimulation:Astudyonmoreconvergenceofspincorrelationatcriticaltemperature.NajafiAmin

P31. FastcustomizationoftheWangLandauparallelalgorithmforthedifferentlatticesArmanKussainov

P32. Meansquareddisplacementofdustparticlesin2-dimensionalstronglycoupledYukawaliquidsexposedtoanexternalmagneticfieldMasheyevaRanna

FluidDynamics:fromMacro-toNano-fluidicsP33. Multipleeigen-modesofRayleigh-Taylorinstabilityobservedfora

smoothlyvaryingdensityfluidinterfaceYuChengxin

P34. Ionacousticsolitarywaveswithhighrelativisticthermalionsandnon-thermalelectronsandthermalpositronsinplasmaDasRanjan

P35. ComputationalModelOfCalciumAndIP3Dynamics:AFiniteDifferenceMethodApproachSinghNisha

ChemicalPhysicsP36. DFTComputationalandSpectroscopicInvestigationsonThe

CyanideBridgedHeteronuclearPolymericComplex:[Cd(N-Meim)2Ni(µ-CN)4]nKurkcuogluGunesSuheyla

P37 HighperformanceandlowcomplexityalgorithmforMP2calculationsinsolidsSchäferTobias

P38. Statisticalvsnon-statisticaleffectsandtheimportanceoftheactivationmethodinunimolecularfragmentationofpeptidesviachemicaldynamicssimulationsMacalusoVeronica

P39. FullyquantumdescriptionoftheZundelion:combiningvariationalquantumMonteCarlowithpathintegralLangevindynamicsMouhatFélix

P40. Molecular,vibrational,electronicstructureandnonlinearopticalpropertiesof1-ethylimidazoleKurkcuogluGunesSuheyla


P41 ExperimentalandComputationalStudyonPhotoreactionofFlutamideandItsCyanoAnalogueFukuyoshiShuichi

P42 Applicationoforder-Nfirst-principlesDFTcalculationswithtemperaturecontrolledmoleculardynamicstobiomolecularsystemOtsukaTakao

P43 Atheoreticalstudyonthemolecularstructure,vibrational(FT-IRandRaman)spectraandelectronictransitionenergiesofcyanide-bridgedheteronuclearpolymericcomplexof1-ethylimidazole:[Cu(etim)4Pd(µ-CN)4]nKurkcuogluGunesSuheyla

P44. CalciumOxalatePolyhydratemorphologiesfromfirstprinciplesDebroiseThéau

SoftMatterandBiophysicsP45. Solvationfreeenergyinproteindockingprocess:amolecular

dynamicsstudyMizukamiTaku

P46 Studyofcoupledoscillators'lockingpatternoncomplexnetworksKimJunhyeok

P47. ComputationalstudiesoncyclicimideformationmechanismofglutamicacidresiduescatalyzedbytwowatermoleculesNakayoshiTomoki

P48. Freeenergyprofilesoflipidtranslocationacrossmixedlipidbilayers:amoleculardynamicsstudySaitoHiroaki

P49 Predictionofthree-dimensionalstructuresofhistonedeacetylase1complexedwithromidepsinanditsanalogOdaAkifumi

P50. EffectoftheArg456Hismutationonthethree-dimensionalstructureofcytochromeP4501A2predictedbymoleculardynamicssimulationsWatanabeYurie

P51. MoleculardynamicsstudyofinteractionbetweenPACAP(6'?38')andN-terminalextracellulardomainofthehumansplicevarianthPAC1-R-shortaimingatdevelopmentofneuropathicpainmedicineWatanabeYurie<[email protected]>

P52. StructuraldifferencesoftheligandbindingpocketsbetweenestrogenreceptoralphaandbetaKatoKoichi

P53. FickianYetNon-GaussianBehaviour:ADominantRoleoftheIntermittentDynamicsAcharyaSayantan,MaitraBhattacharyyaSarika

MaterialsScienceP54. DFTstudyofthevibrationalandelectronicpropertiesofInAs

nanowiresCruz-IrissonMiguel

P55. ModellingofthequantumconfinementeffectsontheopticalpropertiesofGaSbnanowiresCruz-IrissonMiguel

P56. Metal-porphyrin-likegraphenesforselectiveammoniacaptureYangHyungmo

P57 StructuralRietveldrefinementandvibrationalstudyofZnxCo1-xFeO4spinelferritesRaisAbdelmajid,AddouAhmed

P58. I-VCharacteristicsofGrapheneNanoribbon/h-BNHeterojunctionsTomiyaMitsuyoshi

P59. ThedrivingforceforthechargeorderinginthenickelatesMahadevanPriya

P60. Effectofp-andn-typedopantonoptoelectronicpropertiesof2D-HfS2SinghDeobrat

P61. MathematicalmodelofnovelconceptofopticalimageregistrationinwidespectralrangebypiezoelectricmicroresonatorsPigarevAleksey

P62. ThethermodynamicpropertiesandbondingfeatureofthesomeB2rare-earthintermetalliccompounds:firstprincipalstudyAbdessamadSekkal

P63. CrystalStructures,Electronic,VibrationalandOpticalPropertiesoffewSingleMonolayerofSnHKumarVipin

P64. Structural,electronicandmagneticpropertiesofGdFeSi:DFT+UstudyDineKhaled

P65. ComputationalStudiesofTheDevelopmentofGLI-associatedoncogeneinhibitorySyntheticsRifaiYusnita

P66. BandGapTuningofAluminabySurfaceAdsorptionofIIGroupElements:aDFTStudyJankiShah

P67. DevelopmentofReliableInteractionPotentialforandResultsofMolecularDynamicsSimulationsofZrO2FilmGrowthHouskaJiri

P68. BandGapofBNco-dopedGraphene,first-principlesinvestigation.NascimentoRegiane

P69. HighPressureStructuralPhaseTransitioninNdX(X=P,As,Sb):ADensityFunctionalTheoryStudySinghSanjay

P70. TheEffectsofVacancy-Defect,AdsorbentandLiDopantonElectronicandMagneticAttributesofMoO3(010)Bilayer:AFirst-PrinciplesStudyMansouriMasoud

P71. FirstPrincipleStudyontheStructure,ElectronicandOpticalPropertiesofMoS2/AlNHybridBilayerKumarVipin,RoyDebesh

P72. High-throughputscreeningofcarbon-capturingmaterialswithabinitioandthermodynamiccalculationBaeHyeonhu

P73. First-PrinciplesApproachoftheStructural,ElectronicandDynamicalPropertiesofSixGe(1-x)(0?x?1),SiC,GaX(withX=P,As,Sb):AStudyoftheHybridFunctionalsPerformance.LafondFabien

P74. Hard-SphereMeltingandCrystallizationwithModernHybridAlgorithmsIsobeMasaharu

EnergyStorageandProductionP75. InvestigationofelectrodepassivationphenomenoninLi-O2

batteriesbymeansofmacrokineticalmodelingofRRDEexperiments.SergeevArtem

P76. StrainInducedModulationof2DTransitionMetalDichalcogenidesHomoandHeterostructure:PredictionfromComputationalApproachShivamKansara

P77. Molecularsimulationofaqueouselectrolytesinnanoporouscarbons:BlueEnergyandwaterdesalinationGanfoudNidhal

GeosciencesandClimateModelingP78. Newnon-linearcomputationalapproachtoanalysis,modellingand

predictionofchaoticvariabilityofatmosphericradioactiveradon222RnconcentrationinatmosphereenvironmentBuyadzhiVasily

P79 Newcomputationalapproachtomodellingdynamicsofairventilationandforecastingpollutantconcentrationstemporaldynamicsforcity'satmosphereKhetseliusOlga

P80. NewcomputationalapproachtotheEarthatmospherecirculationandanglemomentumbalancemodelling:Atmosphericcirculation,teleconnectionandradio-waveguidesGlushkovAlexander

P81. DistributionofbarchandunesusingalatticemodelKatsukiAtsunari

P82. AMathematicalModelforSolarandAnthropogenicForcingofGlobalClimateTarafderRajashik

P83. DirectsimulationofoutdoorblastwavesLardjaneNicolas

EducationP84. Complexapproachtotheformationofideasaboutthe

phenomenonofdynamicchaosforuniversitystudentsImanbayevaAkmaral


ROOM106

ROOM108

AmphiCharpak

Auditorium

AuditoriumPlenarysessions,Morningcoffeebreaks

Patio44-54Welcome,Postersession,Lunchboxes,Afternooncoffeebreaks

Rooms106/44-45,108/44-45,105/44-54,107/44-54,109/44-54,CateringzoneParallelsessions,Afternooncoffeebreaks

AmphitheaterCharpakThursdayafternoonspin-offmeetingonthehistoryofsimulation


Sunday09.07 17:00-20:00 Patio Registration

Monday10.07 08:50-09:00 Auditorium Welcome

09:00-10:00 Auditorium PlenaryLectureMaterialsdiscoveryandscientificdesignbycomputation:whatdoesittake?G.Galli(U.ofChicago)

10:00-11:00 Auditorium PlenaryLectureMultiscaleLatticeBoltzmannSimulationsatthePhysics-BiologyInterfaceS.Succi(CNR,Rome)

11:00-11:30 Hall CoffeeBreak 11:30-12:30 Auditorium PlenaryLecture

TheQuantumWayofDoingComputationsR.Blatt(UniversitätInnsbruck)

12:30-14:00 Patio Lunch 14:00-15:30 Conferencecenter ParallelSessions 15:30-16:00 Cateringzone

PatioCoffeeBreak

16:00-17:40 Conferencecenter ParallelSessions 18:00-20:00 Patio Postersession

Tuesday11.07 09:00-10:00 Auditorium PlenaryLectureNuclearPhysicsasPrecisionScienceUlf-GMeißner(UniversitätBonnandForschungszentrumJülich)

10:00-11:00 Auditorium PlenaryLectureNumericalRelativityintheEraofMulti-MessengerAstronomyM.Campanelli(RochesterInstituteofTechnology)

11:00-11:30 Hall CoffeeBreak 11:30-12:30 Auditorium PlenaryLecture

MultiscalecharacterizationofmacromoleculardynamicsC.Clementi(RiceUniversity)


PatioCoffeeBreak

16:00-17:40 Conferencecenter ParallelSessions 18:00-19:30 Patio Postersession 20:00-22:00 LaCoupole Galadinner

Wednesday12.07 09:00-10:00 Auditorium PlenaryLecturePotentialEnergySurfacesandBerryPhasesbeyondtheBorn-OppenheimerApproximation:ANewApproachtoNon-AadiabaticDynamicsE.K.U.GrossMaxPlanckInstitute,Halle)

10:00-11:00 Auditorium PlenaryLectureTheoreticalPhysicsisMorethanEquations:TheAfricanSchoolforElectronicStructureMethodsandApplicationsR.M.Martin(UniversityofIllinoisatUrbanaChampaign,StanfordUniversity)

11:00-11:30 Hall CoffeeBreak 11:30-12:30 Auditorium YSP2017AwardCeremony

TensorNetworkRenormalizationGlenBrianEvenbly(UniversityofSherbrooke)


PatioCoffeeBreak

16:00-17:40 Conferencecenter ParallelSessions

Thursday13.07 09:00-10:30 Conferencecenter ParallelSessions

10:30-11:00 CateringzonePatio

CoffeeBreak

11:00-12:15 Conferencecenter ParallelSessions 12:30-12-45 Room108/44-45 ConcludingRemarks 12:45-14:00 Patio Lunch 14:00-17:15 Amphi.Charpak Spin-offmeetingonthehistoryofsimulations

Documents

The XXIXth IUPAP Conference on Computational Physics CCP2017 · The XXIXth IUPAP Conference on Computational Physics CCP2017 Paris ... (Los Alamos National Laboratory, USA) ... (State