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[俄]叶瓦列斯托夫 著 / 世界图书出版公司 / 2012-03 / 平装
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固体量子化学:晶体的原子轨道线性组合第一性原理计算方法
Itistraditionalforquantumtheoryofmolecularsystems(molecularquantumchemistry)todescribethepropertiesofamany-atomsystemonthegroundsofin-teratomicinteractionsapplyingthelinearcombinationofatomicorbitals(LCAO)approximationintheelectronic-structurecalculations.ThebasisofthetheoryoftheelectronicstructureofsolidsistheperiodicityofthecrystallinepotentialandBloch-typeone-electronstates,inthemajorityofcasesapproximatedbyalinearcombina-tionofplanewaves(LCPW).InaquantumchemistryofsolidstheLCAOapproachisextendedtoperiodicsystemsandmodifiedinsuchawaythattheperiodicityofthepotentialiscorrectlytakenintoaccount,butthelanguagetraditionalforchemistryisusedwhentheinteratornicinteractionisanalyzedtoexplainthepropertiesofthecrystallinesolids.Atfirst,thequantumchemistryofsolidswasconsideredsimplyastheenergy-bandtheoryorthetheoryofthechemicalbondintetrahedralsemi-conductors.Fromthebeginningofthe1970stheuseofpowerfulcomputercodeshasbecomeacommonpracticeinmolecularquantumchemistrytopredictmanypropertiesofmoleculesinthefirst-principlesLCAOcalculations.Inthecondensed-matterstudiestheaccuratedescriptionofthesystematanatomicscalewasmuchlessadvanced.
artitheory1introduction2spacegroupsandcrystallinestructures2.1translationandpointsymmetryofcryst&lz2.1.1symmetryofmoleculesandcrystals:similaritiesanddifferences2.1.2translationsymmetryofcrystals.pointsymmetryofbravaislattices.crystalclass2.2spacegroups2.2.1spacegroupsofbrawislattices.symmorphicandnonsymmorphicspacegroups2.2.2three-periodicspacegroups2.2.3sitesymmetryincrystals.wyckoffpositions2.3crystallinestructures2.3.1crystal-structuretypes.structureinformationforcomputercodes2.3.2cubicstructures:diamond,rocksalt,fluorite,zincblende,cesiumchloride,cubicperovskite2.3.3tetragonojstructures:rutile,anataseandla~cuo42.3.4orthorhombicstructures:lamno3andyba2cuso?2.3.5hexagonalandtrigonalstructures:graphite,wurtzite,corundumandscmno33symmetryandlocalizationofcrystallineorbitals3.1translationandspacesymmetryofcrystallineorbitals.blochfunctions3.1.1symmetryofmolecularandcrystallineorbitals3.1.2irreduciblerepresentationsoftranslationgroup.brillouinzone3.1.3starsofwavevectors.littlegroups.fhllrepresentationsofspacegroups3.1.4smallrepresentationsofalittlegroup.projectiverepresentationsofpointgroups3.2sitesymmetryandinducedrepresentationsofspacegroups3.2.1inducedrepresentationsofpointgroups.localizedmolecularorbitals3.2.2inducedrepresentationsofspacegroupsinq-basis3.2.3inducedrepresentationsofspacegroupsink-basis.bandrepresentations3.2.4simpleandcompositeinducedrepresentations3.2.5simpleinducedrepresentationsforcubicspacegroupsok,and3.2.6symmetryofatomicandcrystallineorbitalsinmgo,siandsrzro3crystals3.3symmetryoflocalizedcrystallineorbitals.wannierfunctions3.3.1symmetryoflocalizedorbitalsandbandrepresentationsofspacegroups3.3.2localizationcriteriainwannier-functiongeneration3.3.3localizedorbitalsforvalencebands:lcaoapproximation3.3.4variationalmethodoflocalizedwannier-functiongenerationonthebaseofblochfunctions4hartree-focklcaomethodforperiodicsystems4.1one-electronapproximationforcrystals4.1.1one-electronandone-determinantapproximationsformoleculesandcrystals4.1.2symmetryoftheone-electronapproximationhamiltonian4.1.3restrictedandunrestrictedhartree-focklcaomethodsformolecules4.1.4specificfeaturesofthehartree-fockmethodforacyclicmodelofacrystal4.1.5restrictedhartree-focklcaomethodforcrystals4.1.6unrestrictedandrestrictedopen-shellhartree-fockmethodsforcrystals4.2specialpointsofbrillouinzone4.2.1superceusofthree-dimensionalbravaislattices4.2.2specialpointsofbrillouin-zonegenerating4.2.3modificationofthemonkhorst-packspecial-pointsmeshes4.3densitymatrixofcrystalsinthehartree-fockmethod4.3.1properitesoftheone-electrondensitymatrixofacrystal4.3.2theone-electrondensitymatrixofthecrystalinthelcaoapproximation4.3.3interpolationprocedureforconstructinganapproximatedensitymatrixforperiodicsystems5electroncorrelationsinmoleculesandcrystals5.1electroncorrelationsinmolecules:post-hartree-fockmethods5.1.1whatistheelectroncorrelation?5.1.2configurationinteractionandmulti-configurationself-consistentfieldmethods5.1.3coupled-clustermethods5.1.4many-electronperturbationtheory5.1.5localelectron-correlationmethods5.2incrementalschemeforlocalcorrelationinperiodicsystems5.2.1weakandstrongelectron-correlation5.2.2methodofincfements:groundstate5.2.3methodofincrements:valence-bandstructureandbandgap5.3atomicorbitallaplace-transformedmp2theoryforperiodicsystems5.3.1laplacemp2forperiodicsystems:unit-cellcorrelationenergy5.3.2laplacemp2forperiodicsystems:bandgap5.4localmp2electron-correlationmethodfornonconductingcrystals5.4.1localmp2equationsforperiodicsystems5.4.2fittedwannierfunctionsforperiodiclocalcorrelationmethods5.4.3symmetryexploitationinlocalmp2methodforperiodicsystems6semiempiricallcaomethodsformoleculesandperiodicsystems6.1extendedh/ickelandmulliken-r/idenbergapproximations6.1.1nonself-consistentextendedh/ickel-tight-bindingmethod6.1.2iterativemulliken-r/idenbergmethodforcrystals6.2zero-differentialoverlapapproximationsformoleculesandcrystals6.2.1zero-differentialoverlapapl~roximationsformolecules6.2.2completeandintermediateneglectofdifferentialoverlapforcrystals6.3zero-differentialoverlapapproximationincyclic-clustermodel6.3.1symmetryofcyclic-clustermodelofperfectcrystal6.3.2semiempiricallcaomethodsincyclic-clustermodel6.3.3implementationofthecyclic-clnstermodelinmsindoandhartree-focklcaomethods7kohn-shamlcaomethodforperiodicsystems7.1foundationsofthedensity-functionaltheory7.1.1thebasicformulationofthedensity-functionaltheory7.1.2thekohn-shamsingle-particleequations7.1.3exchangeandcorrelationfunctionalsinthelocaldensityapproximation7.1.4beyondthelocaldensityapproximation7.1.5thepairdensity.orbital-dependentexchange-correlationfunctionals7.2density-functionallcaomethodsforsolids7.2.1implementationofkohn-shamlcaomethodincrystalscalculations7.2.2linear-scalingdftlcaomethodsforsolids7.2.3heyd-scnseria-ernzerhofscreenedcoulombhybridfunctional7.2.4aremolecularexchange-correlationfunctionalstransferabletocrystals?7.2.5density-functionalmethodsforstronglycorrelatedsystems:sicdftanddft+uapproachespartiiapplicationsbasissetsandpseudopotentlalsinperiodiclcaocalculations8.1basissetsintheelectron-structurecalculationsofcrystals8.1.1planewavesandatomic-likebasissets.slater-typefunctions8.1.2molecularbasissetsofgaussian-typefunctions8.1.3molecularbasissetsadaptationforperiodicsystems8.2nonrelativisticeffectivecorepotentialsandvalencebasissets8.2.1effectivecorepotentials:theoreticalgrounds8.2.2gaussianformofeffectivecorepotentialsandvalencebasissetsinperiodiclcaocalculations8.2.3separableembeddingpotential8.3relativisticeffectivecorepotentialsandvalencebasissets8.3.1relativisticelectronicstructuretheory:dirac-hartree-fockanddirac-kohn-shammethodsformolecules8.3.2relativisticeffectivecorepotentials8.3.3one-centerrestorationofelectronicstructureinthecoreregion8.3.4basissetsforrelativisticcalculationsofmolecules8.3.5relativisticlcaomethodsforperiodicsystemslcaocalculationsofperfect-crystalproperties9.1theoreticalanalysisofchemicalbondingincrystals9.1.1localpropertiesofelectronicstructureinlcaohfanddftmethodsforcrystalsandpost-hfmethodsformolecules9.1.2chemicalbondingincyclic-clustermodel:localpropertiesofcompositecrystallineoxides9.1.3chemicalbondingintitaniumoxides:periodicandmolecular-crystallineapproaches9.1.4wannier-typeatomicfunctionsandchemicalbondingincrystals9.1.5thelocalizedwannierfunctionsforvalencebands:chemicalbondingincrystallineoxides9.1.6projectiontechniqueforpopulationanalysisofatomicorbitals.comparisonofdifferentmethodsofthechemical-bondingdescriptionincrystals9.2electronpropertiesofcrystalsinlcaomethods9.2.1one-electronproperties:bandstructure,densityofstates,electronmomentumdensity9.2.2magneticstructureofmetaloxidesinlcaomethods:magneticphasesoflamnosandscmno3crystals9.3totalenergyandrelatedobservablesinlcaomethodsforsolids9.3.1equilibriumstructureandcohesiveenergy9.3.2bulkmodulus,elasticconstantsandphasestabilityofsolids:lcaoab-initiocalculations9.3.3latticedynamicsandlcaocalculationsofvibrationalfrequencies10modelingandlcaocalculationsofpointdefectsincrystals10.1symmetryandmodelsofdefectivecrystals10.1.1pointdefectsinsolidsandtheirmodels10.1.2symmetryofsupercellmodelofdefectivecrystals10.1.3supercellandcyclic-clnstermodelsofneutralandchargedpointdefects10.1.4molecular-clustermodelsofdefectivesolids10.2pointdefectsinbinaryoxides10.2.1oxygeninterstitialsinmagnesiumoxide:supercelllcaocalculations10.2.2neutralandchargedoxygenvacancyina1203crystal:supercellandcyclic-clnstercalculations10.2.3supercellmodelingofmetal-dopedrutiletio210.3pointdefectsinperovskites10.3.1oxygenvacancyinsrtio310.3.2superceumodeloffe-dopedsrtio310.3.3modelingofsolidsolutionsoflacsrl-cmno311surfacemodelinginlcaocalculationsofmetaloxides11.1diperiodicspacegroupsandslabmodelsofsurfaces11.1.1diperiodic(layer)spacegroups11.1.2oxide-surfacetypesandstability11.1.3single-andperiodic-slabmodelsofmgoandtio2surfaces11.2surfacelcaocalculationsontio2andsno211.2.1clustermodelsof(110)tio211.2.2adsorptionofwateronthetio2(rutile)(110)surface:comparisonofperiodiclcao-pwandembedded-clusterlcaocalculations11.2.3single-slablcaocalculationsofbareandhydroxylatedsno2surfaces11.3slabmodelsofsrtio3,srgro3andlamno3surfaces11.3.1hybridhf-dftcomparativestudyofsrzro3andsrtio3(001)surfaceproperties11.3.2fcenteronthesrtio3(001)surface11.3.3slabmodelsoflamno3surfacesamatricesofthesymmetricalsupercelltransformationsof14three-dimensionalbravaislatticesbreciprocalmatricesofthesymmetricsupercelltransformationsofthethreecubicbravaislatticesccomputerprogramsforperiodiccalculationsinbasisoflocalizedorbitalsreferencesindex
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