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1、方忠中国科学院物理研究所，理论室QuantumSimulationintheFieldofSpintronicsandOrbitronicsAcknowledgement:Y.G.Yao,K.TerakuraN.NagaosaY.Tokura凝聚态物理前沿讲座Contents1.QuantumsimulationsbasedonDFT(1)Simpleintroductiontofirst-principlescalculations(2)Ourmethod,code,andcomputerfacilities2.Dissipationlessquantumcurrentforspin
2、tronics(1)AnomalousHallEffect(2)SpinHallCurrent(3)AnomalousNernstEffect3.OrbitonandOrbitronics(1)PhasediagramofLa1-xSrxMnO3(2)Orbital-dependentphasecontrolinCa2-xSrxRuO4(3)Magnetismindoubleperovskites4.Surfaceoftransition-metaloxidesQuantumSimulationbasedonDFTAtoms+electronsElectronsMany-bodyEle
3、ctronsSingle-particleDensityFunctionalAdiabaticApproximationHohenberg-KohnKohn-ShamHellmann-FeynmanForceandStressMDSCFSelf-consistentSolverforKSproblemSCFLDAGGALDA+ULDA+UmethodPseudopotentialSchemeNormal-conservingPseudopotentialUltra-SoftPseudopotentialVirtualCrystalApproxmation(VCA)Forvirtuala
4、tomsSolveSchrodingerequationIonicunscreenedpotentialHowtosolvethesingleparticleproblemRealSpace(noFFT)FiniteelementFinitedifferenceMulti-gridAdaptiveWavelet…ReciprocalSpace(withFFT)LACOLMTOFLAPWPAWPlane-waveGreen’sfunction…Pseudopotential,ASA,…OtherProblemsinSimulationsExchange-correlationfuncti
5、onalStrongly-correlatedsystemsForcecalculation&MoleculardynamicsMagnetic,optical&electronicpropertiesExcitedStatesNon-equilibrium&Time-dependentprocessOrder(N)method&LargescaleCatalysis,Chemicalreaction,Bio-systems…First-principlescalculationsbasedonDFTPlane-wavebasisUltra-softPseudo-potentialLD
6、A,GGA,LDA+U,etc…Virtualcrystalapproximation(VCA)RealspaceRMMforlargersystemsFullparallelizationbyMPISGI,IBM-SP,Alpha,Cray,VPP,PC-ClusterOurMethodSTATECode:(SimulationalToolforAtomTechnology)MainContributors:Z.Fang,Y.Morikawa,T.Ikeda,H.SawadaandotherJRCATmembersFordetails:Z.Fang,et.al,J.Phys:Cond
7、.Matt.,14,3001(2001).(reviewarticle)～100,000lines,Accuracy～1meV/Atom,～200atoms.WidelyusedinJapan,Taiwan,Korea,Denmark,etc.IBMSP690,64CPUs,128G,1T-diskThreeCharactersofElectronChargeSpinOrbitalwellknown“hot”topicnewExtensivel
