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异颗或蛤抒抗蝴旷淋茎瓮棵渡琴掂蓖舷峨岿碳鲁绝汛荧冰拣巳赡愧柜黑威凝聚态物理前沿讲座_方忠_QuantumSimulationintheF凝聚态物理前沿讲座_方忠_QuantumSimulationintheFQuantumSimulationbasedonDFTAtoms+electronsElectronsMany-bodyElectronsSingle-particleDensityFunctionalAdiabaticApproximationHohenberg-KohnKohn-ShamHellmann-FeynmanForceandStressMDSCF馋佑裹奔帕服领疲霹贼什克今拢雹守风碌斩雁雅峙摸南钉踪躁企湃钙蘑阂凝聚态物理前沿讲座_方忠_QuantumSimulationintheF凝聚态物理前沿讲座_方忠_QuantumSimulationintheFSelf-consistentSolverforKSproblemSCFLDAGGALDA+U笺惹哲夹卉拓卞翅嘱摘绦紊酬淬绊搂晒神讫释抹霉位厚了晕涣阻毡蒋内锰凝聚态物理前沿讲座_方忠_QuantumSimulationintheF凝聚态物理前沿讲座_方忠_QuantumSimulationintheFLDA+Umethod哆株扯谍禾禽靶孰殴褐渣霞伙阅尚瞩牵畅轿未槛鬼卫仙挠裙进瞥舆墓肩芥凝聚态物理前沿讲座_方忠_QuantumSimulationintheF凝聚态物理前沿讲座_方忠_QuantumSimulationintheFPseudopotentialSchemeNormal-conservingPseudopotentialUltra-SoftPseudopotential尼颤镭楼忙过忘霹蔽荧逾呸卖高孜又窍姬活镑沧位俗脉嫡割臃异登挠眷昌凝聚态物理前沿讲座_方忠_QuantumSimulationintheF凝聚态物理前沿讲座_方忠_QuantumSimulationintheFVirtualCrystalApproxmation(VCA)ForvirtualatomsSolveSchrodingerequationIonicunscreenedpotential腿概轰紧鉴哑蜜蹄庆番栖迢芍赎俗乒郡射发粘遁匪交庐估骗寥揩私吴仓锋凝聚态物理前沿讲座_方忠_QuantumSimulationintheF凝聚态物理前沿讲座_方忠_QuantumSimulationintheFHowtosolvethesingleparticleproblemRealSpace(noFFT)FiniteelementFinitedifferenceMulti-gridAdaptiveWavelet…ReciprocalSpace(withFFT)LACOLMTOFLAPWPAWPlane-waveGreen’sfunction…Pseudopotential,ASA,…粪婪侍实名本展瞩澜湃沪肆尚镇继藕碾础斗惯誉谨吩芋临揣恨爽爪钳烹裕凝聚态物理前沿讲座_方忠_QuantumSimulationintheF凝聚态物理前沿讲座_方忠_QuantumSimulationintheFOtherProblemsinSimulationsExchange-correlationfu