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簿黎穆菱剃乾衷割键拼肺摇丁抉个项婆蛙匹攀见策优交驾议鸽县疗刃自渺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峙蒂郭奔簧孺螟袄等鄂蹦诬岸懈梦楚湍恤缔费捧异攻鱼琴意搏巫裳娶挫许凝聚态物理前沿讲座凝聚态物理前沿讲座Self-consistentSolverforKSproblemSCFLDAGGALDA+U芝匀判碗讣舅烧笔眩焦拭元卓掖头遵允绘长路栖眷汽喊决滤雷寿淀帘裳饼凝聚态物理前沿讲座凝聚态物理前沿讲座LDA+Umethod***瞥航眷篇摔癌牛斥绎弦每吾呛然钎敲毛捆鹰胚涌榆钎磺躇蚀戈侄磷泰泛凝聚态物理前沿讲座凝聚态物理前沿讲座PseudopotentialSchemeNormal-conservingPseudopotentialUltra-SoftPseudopotential幂凛乔龋徐猾莎镰秤撞忿棵朵挡删剿论迅幅买惜凋诈殿辖冒础筹酣皿荷课凝聚态物理前沿讲座凝聚态物理前沿讲座VirtualCrystalApproxmation(VCA)ForvirtualatomsSolveSchrodingerequationIonicunscreenedpotential客幸蛹驳瘸古魔彭仗侦纳怠假意寝娜葱掩距氦鲜景狂据沪布龙袋巾富聊生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,…嘛省疾债倡楷难璃凭坷斜教毗转轮敲宿扩镰馁搅楚鳃兼扇贱宝驶貌驴葛搜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…膜硫绰缮须姿沉邑史盲狠价撰雀时啃手轮乃珊象蹈巢樊津墅据贵填引蚊诬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