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

图书标准信息

• 作者 [俄]叶瓦列斯托夫 著
• 出版社 世界图书出版公司
• 出版时间 2012-03
• 版次 1
• ISBN 9787510042843
• 定价 65.00元
• 装帧 平装
• 开本 24开
• 纸张 胶版纸
• 页数 557页
• 正文语种 英语

【内容简介】

Itistraditionalforquantumtheoryofmolecularsystems（molecularquantumchemistry）todescribethepropertiesofamany-atomsystemonthegroundsofin-teratomicinteractionsapplyingthelinearcombinationofatomicorbitals（LCAO）approximationintheelectronic-structurecalculations.ThebasisofthetheoryoftheelectronicstructureofsolidsistheperiodicityofthecrystallinepotentialandBloch-typeone-electronstates，inthemajorityofcasesapproximatedbyalinearcombina-tionofplanewaves（LCPW）.InaquantumchemistryofsolidstheLCAOapproachisextendedtoperiodicsystemsandmodifiedinsuchawaythattheperiodicityofthepotentialiscorrectlytakenintoaccount，butthelanguagetraditionalforchemistryisusedwhentheinteratornicinteractionisanalyzedtoexplainthepropertiesofthecrystallinesolids.Atfirst，thequantumchemistryofsolidswasconsideredsimplyastheenergy-bandtheoryorthetheoryofthechemicalbondintetrahedralsemi-conductors.Fromthebeginningofthe1970stheuseofpowerfulcomputercodeshasbecomeacommonpracticeinmolecularquantumchemistrytopredictmanypropertiesofmoleculesinthefirst-principlesLCAOcalculations.Inthecondensed-matterstudiestheaccuratedescriptionofthesystematanatomicscalewasmuchlessadvanced.

【目录】

partitheory
1introduction
2spacegroupsandcrystallinestructures
2.1translationandpointsymmetryofcryst&lz
2.1.1symmetryofmoleculesandcrystals:similaritiesanddifferences
2.1.2translationsymmetryofcrystals.pointsymmetryofbravaislattices.crystalclass
2.2spacegroups
2.2.1spacegroupsofbrawislattices.symmorphicandnonsymmorphicspacegroups
2.2.2three-periodicspacegroups
2.2.3sitesymmetryincrystals.wyckoffpositions
2.3crystallinestructures
2.3.1crystal-structuretypes.structureinformationforcomputercodes
2.3.2cubicstructures:diamond,rocksalt,fluorite,zincblende,cesiumchloride,cubicperovskite
2.3.3tetragonojstructures:rutile,anataseandla~cuo4
2.3.4orthorhombicstructures:lamno3andyba2cuso?
2.3.5hexagonalandtrigonalstructures:graphite,wurtzite,corundumandscmno3

3symmetryandlocalizationofcrystallineorbitals
3.1translationandspacesymmetryofcrystallineorbitals.blochfunctions
3.1.1symmetryofmolecularandcrystallineorbitals
3.1.2irreduciblerepresentationsoftranslationgroup.brillouinzone
3.1.3starsofwavevectors.littlegroups.fhllrepresentationsofspacegroups
3.1.4smallrepresentationsofalittlegroup.projectiverepresentationsofpointgroups
3.2sitesymmetryandinducedrepresentationsofspacegroups
3.2.1inducedrepresentationsofpointgroups.localizedmolecularorbitals
3.2.2inducedrepresentationsofspacegroupsinq-basis
3.2.3inducedrepresentationsofspacegroupsink-basis.bandrepresentations
3.2.4simpleandcompositeinducedrepresentations
3.2.5simpleinducedrepresentationsforcubicspacegroupsok,and
3.2.6symmetryofatomicandcrystallineorbitalsinmgo,siandsrzro3crystals
3.3symmetryoflocalizedcrystallineorbitals.wannierfunctions
3.3.1symmetryoflocalizedorbitalsandbandrepresentationsofspacegroups
3.3.2localizationcriteriainwannier-functiongeneration
3.3.3localizedorbitalsforvalencebands:lcaoapproximation
3.3.4variationalmethodoflocalizedwannier-functiongenerationonthebaseofblochfunctions

4hartree-focklcaomethodforperiodicsystems
4.1one-electronapproximationforcrystals
4.1.1one-electronandone-determinantapproximationsformoleculesandcrystals
4.1.2symmetryoftheone-electronapproximationhamiltonian
4.1.3restrictedandunrestrictedhartree-focklcaomethodsformolecules
4.1.4specificfeaturesofthehartree-fockmethodforacyclicmodelofacrystal
4.1.5restrictedhartree-focklcaomethodforcrystals
4.1.6unrestrictedandrestrictedopen-shellhartree-fockmethodsforcrystals
4.2specialpointsofbrillouinzone
4.2.1superceusofthree-dimensionalbravaislattices
4.2.2specialpointsofbrillouin-zonegenerating
4.2.3modificationofthemonkhorst-packspecial-pointsmeshes
4.3densitymatrixofcrystalsinthehartree-fockmethod
4.3.1properitesoftheone-electrondensitymatrixofacrystal
4.3.2theone-electrondensitymatrixofthecrystalinthelcaoapproximation
4.3.3interpolationprocedureforconstructinganapproximatedensitymatrixforperiodicsystems

5electroncorrelationsinmoleculesandcrystals
5.1electroncorrelationsinmolecules:post-hartree-fockmethods
5.1.1whatistheelectroncorrelation?
5.1.2configurationinteractionandmulti-configurationself-consistentfieldmethods
5.1.3coupled-clustermethods
5.1.4many-electronperturbationtheory
5.1.5localelectron-correlationmethods
5.2incrementalschemeforlocalcorrelationinperiodicsystems
5.2.1weakandstrongelectron-correlation
5.2.2methodofincfements:groundstate
5.2.3methodofincrements:valence-bandstructureandbandgap
5.3atomicorbitallaplace-transformedmp2theoryforperiodicsystems
5.3.1laplacemp2forperiodicsystems:unit-cellcorrelationenergy
5.3.2laplacemp2forperiodicsystems:bandgap
5.4localmp2electron-correlationmethodfornonconductingcrystals
5.4.1localmp2equationsforperiodicsystems
5.4.2fittedwannierfunctionsforperiodiclocalcorrelationmethods
5.4.3symmetryexploitationinlocalmp2methodforperiodicsystems

6semiempiricallcaomethodsformoleculesandperiodicsystems
6.1extendedh/ickelandmulliken-r/idenbergapproximations
6.1.1nonself-consistentextendedh/ickel-tight-bindingmethod
6.1.2iterativemulliken-r/idenbergmethodforcrystals
6.2zero-differentialoverlapapproximationsformoleculesandcrystals
6.2.1zero-differentialoverlapapl~roximationsformolecules
6.2.2completeandintermediateneglectofdifferentialoverlapforcrystals
6.3zero-differentialoverlapapproximationincyclic-clustermodel
6.3.1symmetryofcyclic-clustermodelofperfectcrystal
6.3.2semiempiricallcaomethodsincyclic-clustermodel
6.3.3implementationofthecyclic-clnstermodelinmsindoandhartree-focklcaomethods

7kohn-shamlcaomethodforperiodicsystems
7.1foundationsofthedensity-functionaltheory
7.1.1thebasicformulationofthedensity-functionaltheory
7.1.2thekohn-shamsingle-particleequations
7.1.3exchangeandcorrelationfunctionalsinthelocaldensityapproximation
7.1.4beyondthelocaldensityapproximation
7.1.5thepairdensity.orbital-dependentexchange-correlationfunctionals
7.2density-functionallcaomethodsforsolids
7.2.1implementationofkohn-shamlcaomethodincrystalscalculations
7.2.2linear-scalingdftlcaomethodsforsolids
7.2.3heyd-scnseria-ernzerhofscreenedcoulombhybridfunctional
7.2.4aremolecularexchange-correlationfunctionalstransferabletocrystals?
7.2.5density-functionalmethodsforstronglycorrelatedsystems:sicdftanddft+uapproachespartiiapplications
basissetsandpseudopotentlalsinperiodiclcaocalculations

8.1basissetsintheelectron-structurecalculationsofcrystals
8.1.1planewavesandatomic-likebasissets.slater-typefunctions
8.1.2molecularbasissetsofgaussian-typefunctions
8.1.3molecularbasissetsadaptationforperiodicsystems
8.2nonrelativisticeffectivecorepotentialsandvalencebasissets
8.2.1effectivecorepotentials:theoreticalgrounds
8.2.2gaussianformofeffectivecorepotentialsandvalencebasissetsinperiodiclcaocalculations
8.2.3separableembeddingpotential
8.3relativisticeffectivecorepotentialsandvalencebasissets
8.3.1relativisticelectronicstructuretheory:dirac-hartree-fockanddirac-kohn-shammethodsformolecules
8.3.2relativisticeffectivecorepotentials
8.3.3one-centerrestorationofelectronicstructureinthecoreregion
8.3.4basissetsforrelativisticcalculationsofmolecules
8.3.5relativisticlcaomethodsforperiodicsystemslcaocalculationsofperfect-crystalproperties

9.1theoreticalanalysisofchemicalbondingincrystals
9.1.1localpropertiesofelectronicstructureinlcaohfanddftmethodsforcrystalsandpost-hfmethodsformolecules
9.1.2chemicalbondingincyclic-clustermodel:localpropertiesofcompositecrystallineoxides
9.1.3chemicalbondingintitaniumoxides:periodicandmolecular-crystallineapproaches
9.1.4wannier-typeatomicfunctionsandchemicalbondingincrystals
9.1.5thelocalizedwannierfunctionsforvalencebands:chemicalbondingincrystallineoxides
9.1.6projectiontechniqueforpopulationanalysisofatomicorbitals.comparisonofdifferentmethodsofthechemical-bondingdescriptionincrystals
9.2electronpropertiesofcrystalsinlcaomethods
9.2.1one-electronproperties:bandstructure,densityofstates,electronmomentumdensity
9.2.2magneticstructureofmetaloxidesinlcaomethods:magneticphasesoflamnosandscmno3crystals
9.3totalenergyandrelatedobservablesinlcaomethodsforsolids
9.3.1equilibriumstructureandcohesiveenergy
9.3.2bulkmodulus,elasticconstantsandphasestabilityofsolids:lcaoab-initiocalculations
9.3.3latticedynamicsandlcaocalculationsofvibrationalfrequencies

10modelingandlcaocalculationsofpointdefectsincrystals
10.1symmetryandmodelsofdefectivecrystals
10.1.1pointdefectsinsolidsandtheirmodels
10.1.2symmetryofsupercellmodelofdefectivecrystals
10.1.3supercellandcyclic-clnstermodelsofneutralandchargedpointdefects
10.1.4molecular-clustermodelsofdefectivesolids
10.2pointdefectsinbinaryoxides
10.2.1oxygeninterstitialsinmagnesiumoxide:supercelllcaocalculations
10.2.2neutralandchargedoxygenvacancyina1203crystal:supercellandcyclic-clnstercalculations
10.2.3supercellmodelingofmetal-dopedrutiletio2
10.3pointdefectsinperovskites
10.3.1oxygenvacancyinsrtio3
10.3.2superceumodeloffe-dopedsrtio3
10.3.3modelingofsolidsolutionsoflacsrl-cmno3

11surfacemodelinginlcaocalculationsofmetaloxides
11.1diperiodicspacegroupsandslabmodelsofsurfaces
11.1.1diperiodic（layer）spacegroups
11.1.2oxide-surfacetypesandstability
11.1.3single-andperiodic-slabmodelsofmgoandtio2surfaces
11.2surfacelcaocalculationsontio2andsno2
11.2.1clustermodelsof（110）tio2
11.2.2adsorptionofwateronthetio2（rutile）（110）surface:comparisonofperiodiclcao-pwandembedded-clusterlcaocalculations
11.2.3single-slablcaocalculationsofbareandhydroxylatedsno2surfaces
11.3slabmodelsofsrtio3,srgro3andlamno3surfaces
11.3.1hybridhf-dftcomparativestudyofsrzro3andsrtio3（001）surfaceproperties
11.3.2fcenteronthesrtio3（001）surface
11.3.3slabmodelsoflamno3surfaces
amatricesofthesymmetricalsupercelltransformationsof14three-dimensionalbravaislatticesbreciprocalmatricesofthesymmetricsupercelltransformationsofthethreecubicbravaislatticesccomputerprogramsforperiodiccalculationsinbasisoflocalizedorbitals
references
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