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MedeA培訓(xùn)---哈爾濱工業(yè)大學(xué)鄭宏MedeA培訓(xùn)鄭宏1內(nèi)容MedeA概述架構(gòu)-軟件構(gòu)成和理論架構(gòu)模塊介紹

Informatic建模MedeA-Vasp結(jié)果分析AutomatedConvergence內(nèi)容MedeA概述Informatic2MedeA概述MedeA軟件在新材料開(kāi)發(fā)中的位置MedeA概述MedeA軟件在新材料開(kāi)發(fā)中的位置3MedeA概述Thermodynamicproperties

E,H,S,G,Cp,CvSolubilityp-TandT-xphasediagramsFluidphasepropertiesPhaseequilibria,JouleThomsoncoefficientsTransportproperties

DiffusivityPermeabilityElectricalconductivityChemicalandotherproperties

AdsorptionenergiesAdsorptionisothermesReactivityofsurfacesCatalyticpropertiesStructuralpropertiesCrystalcellparametersandatompositionsDensityDefectsStructureofsurfaces,overlayers,interfaces

MechanicalpropertiesElasticconstantsandmoduliDuctilityInterfacialstrengthFractureElectronic,Optical,andMagneticpropertiesElectricandsemiconductingpropertiesOpticalpropertiesDielectricresponseX-ray,photoemission,IR-,Raman,UV-visWorkfunctionMedeA概述Thermodynamicpropertie4

ICSDNISTCrystalDataComputedCOMPUTATIONOFPROPERTIESExperimentalandComputedStructureandPropertyDataabinitioQM-VASPMechanicalThermalElectronicOpticMagneticDATABASESMODELING&ANALYSISChemicalPearsonPaulingMonteCarlo-GIBBSOther

JobServerTaskServersMedeAIntegratedcomputationalenvironmentICSDNISTCrystalDataComputed5MedeAGUIJobServer/FileserverTaskServers串行/并行MedeA架構(gòu)MedeAGUIJobServer/Fileserve6MedeA架構(gòu)AtomisticFiniteElementSemi-empiricalForce-fieldFirst-principlesHartree-FockDensityFunctionalTheory(DFT)GibbsEnsembleMonteCarloMedeA架構(gòu)AtomisticFiniteElement7MedeA架構(gòu)ConstructmodelsystemFindgroundstate/equilibriumMonteCarlomovesGeometryoptimizationComputepropertiesAdsorptiongeometry/energy,elastic,phonons,chemical,…Pressure,density,phaseequilibrium,Adsorptionisotherms,…Phase1Phase2NANBNCMedeA架構(gòu)ConstructmodelsystemF8MedeA-InformaticInorganicCrystalStructureData(ICSD)

Currently82,676recordsNISTCrystalData(NCD)

237,671inorganicandorganiccrystallinematerialsPaulingfile,binaryedition

Currently67,239structuralentriesPearsonsfile

Currently150,000structuraldatasetsformorethan

95,000differentphasesComputedMedeA-InformaticInorganicCry9MedeA-InformaticMedeA-Informatic10MedeA-InformaticMedeA-Informatic11MedeA-InformaticMedeA-Informatic12MedeA-InformaticMedeA-Informatic13MedeA-InformaticMedeA-Informatic14建模建模15建模-修改建模-修改16建模-Supercell建模-Supercell17建模-Surface建模-Surface18建模-EmptySpaceFinder建模-EmptySpaceFinder19建模-SubstitutionalSearch建模-SubstitutionalSearch20建模-MolecularBuilder建模-MolecularBuilder21建模-MolecularBuilder建模-MolecularBuilder22MedeA-VaspMedeA-Vasp23MedeA-Vasp文件格式：cif、car、xyz、mol和sciMedeA-Vasp文件格式：cif、car、xyz、mol24MedeA-Vasp結(jié)構(gòu)優(yōu)化MedeA-Vasp結(jié)構(gòu)優(yōu)化25MedeA-Vasp分子動(dòng)力學(xué)MedeA-Vasp分子動(dòng)力學(xué)26MedeA-Vasp性質(zhì)計(jì)算MedeA-Vasp性質(zhì)計(jì)算27MedeA-Vasp其它設(shè)置MedeA-Vasp其它設(shè)置28MedeA-Vasp其它設(shè)置MedeA-Vasp其它設(shè)置29MedeA-Vasp其它設(shè)置MedeA-Vasp其它設(shè)置30MedeA-VaspSCF設(shè)置MedeA-VaspSCF設(shè)置31MedeA-Vasp能帶計(jì)算MedeA-Vasp能帶計(jì)算32MedeA-VaspDOS設(shè)置MedeA-VaspDOS設(shè)置33MedeA-VaspAdvanced設(shè)置MedeA-VaspAdvanced設(shè)置34MedeA-VaspAdvanced設(shè)置MedeA-VaspAdvanced設(shè)置35MedeA-VaspAdvanced設(shè)置-初始波函數(shù)Advanced設(shè)置-初始電荷密度MedeA-VaspAdvanced設(shè)置-初始波函數(shù)Adva36MedeA-VaspAdvanced設(shè)置-強(qiáng)關(guān)聯(lián)體系計(jì)算MedeA-VaspAdvanced設(shè)置-強(qiáng)關(guān)聯(lián)體系計(jì)算37分析結(jié)果幾何結(jié)構(gòu)分析分析結(jié)果幾何結(jié)構(gòu)分析38分析結(jié)果幾何結(jié)構(gòu)分析分析結(jié)果幾何結(jié)構(gòu)分析39分析結(jié)果能帶分析分析結(jié)果能帶分析40分析結(jié)果態(tài)密度分析分析結(jié)果態(tài)密度分析41分析結(jié)果差分電荷分析分析結(jié)果差分電荷分析42分析結(jié)果磁密度分析分析結(jié)果磁密度分析43分析結(jié)果價(jià)電荷分析分析結(jié)果價(jià)電荷分析44分析結(jié)果局域電荷分析分析結(jié)果局域電荷分析45分析結(jié)果費(fèi)米分析分析結(jié)果費(fèi)米分析46AutoconvergenceAutoconvergence47AutoconvergenceAutoconvergence48EnjoyusingMedeA！EnjoyusingMedeA！49MedeA培訓(xùn)---哈爾濱工業(yè)大學(xué)鄭宏MedeA培訓(xùn)鄭宏50內(nèi)容MedeA概述架構(gòu)-軟件構(gòu)成和理論架構(gòu)模塊介紹

Informatic建模MedeA-Vasp結(jié)果分析AutomatedConvergence內(nèi)容MedeA概述Informatic51MedeA概述MedeA軟件在新材料開(kāi)發(fā)中的位置MedeA概述MedeA軟件在新材料開(kāi)發(fā)中的位置52MedeA概述Thermodynamicproperties

E,H,S,G,Cp,CvSolubilityp-TandT-xphasediagramsFluidphasepropertiesPhaseequilibria,JouleThomsoncoefficientsTransportproperties

DiffusivityPermeabilityElectricalconductivityChemicalandotherproperties

AdsorptionenergiesAdsorptionisothermesReactivityofsurfacesCatalyticpropertiesStructuralpropertiesCrystalcellparametersandatompositionsDensityDefectsStructureofsurfaces,overlayers,interfaces

MechanicalpropertiesElasticconstantsandmoduliDuctilityInterfacialstrengthFractureElectronic,Optical,andMagneticpropertiesElectricandsemiconductingpropertiesOpticalpropertiesDielectricresponseX-ray,photoemission,IR-,Raman,UV-visWorkfunctionMedeA概述Thermodynamicpropertie53

ICSDNISTCrystalDataComputedCOMPUTATIONOFPROPERTIESExperimentalandComputedStructureandPropertyDataabinitioQM-VASPMechanicalThermalElectronicOpticMagneticDATABASESMODELING&ANALYSISChemicalPearsonPaulingMonteCarlo-GIBBSOther

JobServerTaskServersMedeAIntegratedcomputationalenvironmentICSDNISTCrystalDataComputed54MedeAGUIJobServer/FileserverTaskServers串行/并行MedeA架構(gòu)MedeAGUIJobServer/Fileserve55MedeA架構(gòu)AtomisticFiniteElementSemi-empiricalForce-fieldFirst-principlesHartree-FockDensityFunctionalTheory(DFT)GibbsEnsembleMonteCarloMedeA架構(gòu)AtomisticFiniteElement56MedeA架構(gòu)ConstructmodelsystemFindgroundstate/equilibriumMonteCarlomovesGeometryoptimizationComputepropertiesAdsorptiongeometry/energy,elastic,phonons,chemical,…Pressure,density,phaseequilibrium,Adsorptionisotherms,…Phase1Phase2NANBNCMedeA架構(gòu)ConstructmodelsystemF57MedeA-InformaticInorganicCrystalStructureData(ICSD)

Currently82,676recordsNISTCrystalData(NCD)

237,671inorganicandorganiccrystallinematerialsPaulingfile,binaryedition

Currently67,239structuralentriesPearsonsfile

Currently150,000structuraldatasetsformorethan

95,000differentphasesComputedMedeA-InformaticInorganicCry58MedeA-InformaticMedeA-Informatic59MedeA-InformaticMedeA-Informatic60MedeA-InformaticMedeA-Informatic61MedeA-InformaticMedeA-Informatic62MedeA-InformaticMedeA-Informatic63建模建模64建模-修改建模-修改65建模-Supercell建模-Supercell66建模-Surface建模-Surface67建模-EmptySpaceFinder建模-EmptySpaceFinder68建模-SubstitutionalSearch建模-SubstitutionalSearch69建模-MolecularBuilder建模-MolecularBuilder70建模-MolecularBuilder建模-MolecularBuilder71MedeA-VaspMedeA-Vasp72MedeA-Vasp文件格式：cif、car、xyz、mol和sciMedeA-Vasp文件格式：cif、car、xyz、mol73MedeA-Vasp結(jié)構(gòu)優(yōu)化MedeA-Vasp結(jié)構(gòu)優(yōu)化74MedeA-Vasp分子動(dòng)力學(xué)MedeA-Vasp分子動(dòng)力學(xué)75MedeA-Vasp性質(zhì)計(jì)算MedeA-Vasp性質(zhì)計(jì)算76MedeA-Vas

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