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1、HandsonTrainingandWorkshop-2011onComputationalMethodsforExperimentalSpectroscopy(UsingCASTEP)Topic:HandsonTrainingandWorkshop-2011onComputationalMethodsforExperimentalSpectroscopy(UsingCASTEP)Dateofevent:5th-7thJanuary,2011DescriptionoftheEureka!Event:InthepursuitofScienceandTech
2、nology,RDIASorganizedandpulledofwithélanathreedaymegaeventonComputationalMethodsforExperimentalSpectroscopy,branchofPhysics-providingamathematicaldescriptionofmuchofthedualparticle-likeandwave-likebehaviorandinteractionsofenergyandmatter.CASTEPisastateofartquantummechanicsbasedpr
3、ogramdesignedspeciallyforthesolid–statematerialsscience.CASTEPcangiveinformationabouttotalenergies,forcesandstressesonanatomicsystem,aswellascalculatingoptimumgeometries,bandstructures,opticalspectra,phononspectraandmuchmore.Itcanalsoperformmoleculardynamicssimulations.CASTEPuses
4、densityfunctionaltheorytoprovideagoodatomic-leveldescriptionofallmannerofmaterialsandmolecules.CASTEPcangiveinformationabouttotalenergies,forcesandstressesonanatomicsystem,aswellascalculatingoptimumgeometries,bandstructures,opticalspectra,phononspectraandmuchmore.Itcanalsoperform
5、moleculardynamicssimulations.InadditionCASTEPcanbeusedtostudy:-Totalenergies.-Energies,forcesandstresses-Electronicstructure-Chargedensity,orbital,potentials,bandstructure,densityofstates,populationanalysis-Geometry-Optimizationofatomicpositionsandcellparameterswithorwithoutconst
6、raintsandhydrostatic/non–hydrostaticpressure-Finitetemperatures–Moleculardynamicsundervariousconstraintsandensembles-Transitionstatesearches-Phonons–Perturbationtheoryandfinitederivatives,phonondispersionanddensityofstates,freeenergy,entropy,heatcapacity-ElectricandMagneticfieldr
7、esponses-Polarisability,Dielectricresponse,NMRspectroscopy,IRandRamanspectra.ThetutorsforthisworkshopweremembersofCASTEPDevelopmentGroup(CDG):·Prof.StewartClark,ProfessorinPhysics,UniversityofDurham,U.K·Prof.ChrisJ.Pickard,ProfessoratUniversityCollege,London,U.K·Dr.PhilHasnip,Dep
8、artmentofPhysics,UniversityofYork,U.K·Dr
