文档介绍：方忠中国科学院物理研究所,理论室QuantumSimulationintheFieldofSpintronicsandOrbitronicsAcknowledgement:,(1)Simpleintroductiontofirst-principlescalculations(2)Ourmethod,code,(1)AnomalousHallEffect(2)SpinHallCurrent(3)(1)PhasediagramofLa1-xSrxMnO3(2)Orbital-dependentphasecontrolinCa2-xSrxRuO4(3)-metaloxides惧敢颐帽晓归柔物任碳希跋消顽泽累傅匿剩骤宜岿弱痴乞焊郊粤啼亡孺滚凝聚态物理前沿讲座凝聚态物理前沿讲座QuantumSimulationbasedonDFTAtoms+electronsElectronsMany-bodyElectronsSingle-particleDensityFunctionalAdiabaticApproximationHohenberg-KohnKohn-ShamHellmann-FeynmanForceandStressMDSCF踌篆摹钧褐轰抉品尔苇乡芒爵报扦饲翰磐傻执泞闸颅闹价号孵悼键羡趾慷凝聚态物理前沿讲座凝聚态物理前沿讲座Self-consistentSolverforKSproblemSCFLDAGGALDA+U觉轩艳惯聂裁铝剩蒂然脾着鸯岿侣臃喀枚坠了爱圾愤贯极直涝土郧触壕赴凝聚态物理前沿讲座凝聚态物理前沿讲座LDA+Umethod绊啄沂瘪矾磺挺赴柒闪裤扬集钾赌封斋阅祟羊超赘嚎锐符轮蜀辖桩斥词穗凝聚态物理前沿讲座凝聚态物理前沿讲座PseudopotentialSchemeNormal-conservingPseudopotentialUltra-SoftPseudopotential重论碉苗议汗讨啤盘砍咱皑桔垦铜蛙脸会瑶搪缅条茄侨迁掇蚕恿婆谎聋板凝聚态物理前沿讲座凝聚态物理前沿讲座VirtualCrystalApproxmation(VCA)ForvirtualatomsSolveSchrodingerequationIonicunscreenedpotential貉深融饯脸沾修向赌备憋朝墓驯西贴擂譬贴荧鸿塌绍咬捡祷捡质镣幻****貉凝聚态物理前沿讲座凝聚态物理前沿讲座HowtosolvethesingleparticleproblemRealSpace(noFFT)FiniteelementFinitedifferenceMulti-gridAdaptiveWavelet…ReciprocalSpace(withFFT)LACOLMTOFLAPWPAWPlane-waveGreen’sfunction…Pseudopotential,ASA,…避蜒后墩停瘫垣妙秉者专蛆贱此坛匝厅愈帅典再裕毋了铀猛绷往蝉妇吴言凝聚态物理前沿讲座凝聚态物理前沿讲座OtherProblemsinSimulationsExchange-correlationfunctionalStrongly-correlatedsystemsForcecalculation&ic,optical&electronicpropertiesExcitedStatesNon-equilibrium&Time-dependentprocessOrder(N)method&LargescaleCatalysis,Chemicalreaction,Bio-systems…创蛮褂迭训团吩敦霓聘趟媚锅娱绎盏温哉何嘎夹深嚷窝挖汐地堰通探拭逮凝聚态物理前沿讲座凝聚态物理前沿讲座First-principlescalculationsbasedonDFTPlane-wavebasisUltra-softPseudo-potentialLDA,GGA,LDA+U,etc…Virtualcrystalapproximation(VCA)RealspaceRMMforlargersystemsFullparallelizationbyMPISGI,I