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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
CCP2017,Paris9th-13thJuly2017 ccp2017.sciencesconf.org
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
CCP2017,Paris9th-13thJuly2017 ccp2017.sciencesconf.org
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)
CCP2017,Paris9th-13thJuly2017 ccp2017.sciencesconf.org
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)
CCP2017,Paris9th-13thJuly2017 ccp2017.sciencesconf.org
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)
CCP2017,Paris9th-13thJuly2017 ccp2017.sciencesconf.org
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)
CCP2017,Paris9th-13thJuly2017 ccp2017.sciencesconf.org
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
CCP2017,Paris9th-13thJuly2017 ccp2017.sciencesconf.org
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
CCP2017,Paris9th-13thJuly2017 ccp2017.sciencesconf.org
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
CCP2017,Paris9th-13thJuly2017 ccp2017.sciencesconf.org
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)
12:30-13:50 Patio Lunch 13:50-15:30 Conferencecenter ParallelSessions 15:30-16:00 Cateringzone
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)
12:30-13:50 Patio Lunch 13:50-15:30 Conferencecenter ParallelSessions 15:30-16:00 Cateringzone
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