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 阿里云 lit azw3 txt pdf caj 下载 在线

　　It is traditional for quantum theory of molecular systems（molecular quantum chemistry） to describe the properties of amany-atom system on the grounds of in- ***tomic in***cti***applying the linear combination of atomic orbitals （L***）approximation in the electronic-structure calculati***. The basisof the theory of the electronic structure of solids is theperiodicity of the crystalline potential and Bloch- typeone-electron states， in the majority of cases approximated by alinear combina- tion of plane waves （LCPW）. In a quantum chemistryof solids the L*** approach is extended to periodic systems andmodified in such a way that the periodicity of the potential iscorrectly taken into account， but the language traditional forchemistry is used when the in***tornic in***ction is ***yzed toexplain the properties of the crystalline solids. At first， thequantum chemistry of solids was c***idered simply as theenergy-band theory　or the theory of the chemical bond intetrahedral semi-conductors . From the beginning of the 1970s theuse of powerful computer codes has become a common practice inmolecular quantum chemistry to predict many properties of moleculesin the first-principles L*** calculati***. In the condensed-matterstudies the accurate de*ion of the system at an atomic scalewas much less advanced .

part i theory

1 introduction

2 space groups and crystalline structures

2.1 translation and point symmetry of cryst&lz

2.1.1 symmetry of molecules and crystals: similarities anddifferences

2.1.2 translation symmetry of crystals. point symmetry of bravaislattices. crystal class

2.2 space groups

2.2.1 space groups of brawis lattices. symmorphic and n***ymmorphicspace groups

2.2.2 three-periodic space groups

2.2.3 site symmetry in crystals. wyckoff positi***

2.3 crystalline structures

2.3.1 crystal-structure types. structure information for computercodes

2.3.2 cubic structures: diamond, rocksalt, fluorite, zincblende,cesium chloride, cubic perovskite

2.3.3 tetragonoj structures: rutile, anatase and la~cuo4

2.3.4 orthorhombic structures: lamno3 and yba2cuso?

2.3.5 hexagonal and trigonal structures: graphite, wurtzite,corundum and scmno3

3 symmetry and localization of crystalline orbitals

3.1 translation and space symmetry of crystalline orbitals.blochfuncti***

3.1.1 symmetry of molecular and crystalline orbitals

3.1.2 irreducible representati*** of translation group. brillouinzone

3.1.3 stars of wavevectors. little groups. fhll representati*** ofspace groups

3.1.4 small representati*** of a little group. projectiverepresentati*** of point groups

3.2 site symmetry and induced representati*** of space groups

3.2.1 induced representati*** of point groups. localized molecularorbitals

3.2.2 induced representati*** of space groups in q-basis

3.2.3 induced representati*** of space groups in k-basis.bandrepresentati***

3.2.4 *** and composite induced representati***

3.2.5 *** induced representati*** for cubic space groups ok,and

3.2.6 symmetry of atomic and crystalline orbitals in mgo, si andsrzro3 crystals

3.3 symmetry of localized crystalline orbitals. wannierfuncti***

3.3.1 symmetry of localized orbitals and band representati*** ofspace groups

3.3.2 localization criteria in wannier-function generation

3.3.3 localized orbitals for valence bands: lcaoapproximation

3.3.4 variational method of localized wannier-function generationon the base of bloch functi***

4 hartree-fock lcao method for periodic systems

4.1 one-electron approximation for crystals

4.1.1 one-electron and one-determinant approximati*** for moleculesand crystals

4.1.2 symmetry of the one-electron approximation hamiltonian

4.1.3 restricted and unrestricted hartree-fock lcao methods formolecules

4.1.4 specific features of the hartree-fock method for a cyclicmodel of a crystal

4.1.5 restricted hartree-fock lcao method for crystals

4.1.6 unrestricted and restricted open-shell hartree-fock methodsfor crystals

4.2 special points of brillouin zone

4.2.1 superceus of three-dimensional bravais lattices

4.2.2 special points of brillouin-zone generating

4.2.3 modification of the monkhorst-pack special-pointsmeshes

4.3 density matrix of crystals in the hartree-fock method

4.3.1 properites of the one-electron density matrix of acrystal

4.3.2 the one-electron density matrix of the crystal in the lcaoapproximation

4.3.3 interpolation procedure for c***tructing an approximatedensity matrix for periodic systems

5 electron correlati*** in molecules and crystals

5.1 electron correlati*** in molecules: post-hartree-fockmethods

5.1.1 what is the electron correlation ?

5.1.2 configuration in***ction and multi-configurati***elf-c***istent field methods

5.1.3 coupled-cluster methods

5.1.4 many-electron perturbation theory

5.1.5 local electron-correlation methods

5.2 incremental scheme for local correlation in periodicsystems

5.2.1 weak and strong electron-correlation

5.2.2 method of incfements: ground state

5.2.3 method of increments: valence-band structure andbandgap

5.3 atomic orbital laplace-transformed mp2 theory for periodicsystems

5.3.1 laplace mp2 for periodic systems: unit-cell correlationenergy

5.3.2 laplace mp2 for periodic systems:bandgap

5.4 local mp2 electron-correlation method for nonconductingcrystals

5.4.1 local mp2 equati*** for periodic systems

5.4.2 fitted wannier functi*** for periodic local correlationmethods

5.4.3 symmetry exploitation in local mp2 method for periodicsystems

6 semiempirical lcao methods for molecules and periodicsystems

6.1 extended h/ickel and mulliken-r/idenberg approximati***

6.1.1 n***elf-c***istent extended h/ickel-tight-bindingmethod

6.1.2 i***tive mulliken-r/idenberg method for crystals

6.2 zero-differential overlap approximati*** for molecules andcrystals

6.2.1 zero-differential overlap apl~roximati*** for molecules

6.2.2 complete and intermediate neglect of differential overlap forcrystals

6.3 zero-differential overlap approximation in cyclic-clustermodel

6.3.1 symmetry of cyclic-cluster model of perfect crystal

6.3.2 semiempirical lcao methods in cyclic-cluster model

6.3.3 implementation of the cyclic-clnster model in msindo andhartree-fock lcao methods

7 kohn-sham lcao method for periodic systems

7.1 foundati*** of the density-functional theory

7.1.1 the basic formulation of the density-functional theory

7.1.2 the kohn-sham single-particle equati***

7.1.3 exchange and correlation functionals in the local densityapproximation

7.1.4 beyond the local density approximation

7.1.5 the pair density. orbital-dependent exchange-correlationfunctionals

7.2 density-functional lcao methods for solids

7.2.1 implementation of kohn-sham lcao method in crystalscalculati***

7.2.2 linear-scaling dft lcao methods for solids

7.2.3 heyd-scnseria-ernzerhof screened coulomb hybridfunctional

7.2.4 are molecular exchange-correlation functionals transferableto crystals?

7.2.5 density-functional methods for strongly correlated systems:sic dft and dft+u approaches part ii applicati***

basis sets and pseudopotentlals in periodic lcao calculati***

8.1 basis sets in the electron-structure calculati*** ofcrystals

8.1.1 plane waves and atomic-like basis sets. slater-typefuncti***

8.1.2 molecular basis sets of gaussian-type functi***

8.1.3 molecular basis sets adaptation for periodic systems

8.2 nonrelativistic effective core potentials and valence basissets

8.2.1 effective core potentials: theoretical grounds

8.2.2 gaussian form of effective core potentials and valence basissets in periodic lcao calculati***

8.2.3 separable embedding potential

8.3 relativistic effective core potentials and valence basissets

8.3.1 relativistic electronic structure theory: dirac-hartree-fockand dirac-kohn-sham methods for molecules

8.3.2 relativistic effective core potentials

8.3.3 one-center restoration of electronic structure in the coreregion

8.3.4 basis sets for relativistic calculati*** of molecules

8.3.5 relativistic lcao methods for periodic systems lcaocalculati*** of perfect-crystal properties

9.1 theoretical ***ysis of chemical bonding in crystals

9.1.1 local properties of electronic structure in lcao hf and dftmethods for crystals and post-hf methods for molecules

9.1.2 chemical bonding in cyclic-cluster model: local properties ofcomposite crystalline oxides

9.1.3 chemical bonding in titanium oxides: periodic andmolecular-crystalline approaches

9.1.4 wannier-type atomic functi*** and chemical bonding incrystals

9.1.5 the localized wannier functi*** for valence bands: chemicalbonding in crystalline oxides

9.1.6 projection technique for population ***ysis of atomicorbitals. comparison of different methods of the chemical- bondingdescription in crystals

9.2 electron properties of crystals in lcao methods

9.2.1 one-electron properties: band structure, density of states,electron momentum density

9.2.2 magnetic structure of metal oxides in lcao methods: magneticphases of lamnos and scmno3 crystals

9.3 total energy and related observables in lcao methods forsolids

9.3.1 equilibrium structure and cohesive energy

9.3.2 bulk modulus, elastic c***tants and phase stability ofsolids: lcao ab-initio calculati***

9.3.3 lattice dynamics and lcao calculati*** of vibrationalfrequencies

10 modeling and lcao calculati*** of point defects incrystals

10.1 symmetry and models of defective crystals

10.1.1 point defects in solids and their models

10.1.2 symmetry of supercell model of defective crystals

10.1.3 supercell and cyclic-clnster models of neutral and chargedpoint defects

10.1.4 molecular-cluster models of defective solids

10.2 point defects in binary oxides

10.2.1 oxygen interstitials in magnesium oxide: supercell lcaocalculati***

10.2.2 neutral and charged oxygen vacancy in a1203 crystal:supercell and cyclic-clnster calculati***

10.2.3 supercell modeling of metal-doped rutile tio2

10.3 point defects in perovskites

10.3.1 oxygen vacancy in srtio3

10.3.2 superceu model of fe-doped srtio3

10.3.3 modeling of solid soluti*** of lacsrl-cmno3

11 surface modeling in lcao calculati*** of metal oxides

11.1 diperiodic space groups and slab models of surfaces

11.1.1 diperiodic （layer） space groups

11.1.2 oxide-surface types and stability

11.1.3 single- and periodic-slab models of mgo and tio2surfaces

11.2 surface lcao calculati*** on tio2 and sno2

11.2.1 cluster models of （110） tio2

11.2.2 adsorption of water on the tio2 （rutile） （110） surface:comparison of periodic lcao-pw and embedded-cluster lcaocalculati***

11.2.3 single-slab lcao calculati*** of bare and hydroxylated sno2surfaces

11.3 slab models of srtio3, srgro3 and lamno3 surfaces

11.3.1 hybrid hf-dft comparative study of srzro3 and srtio3 （001）surface properties

11.3.2 f center on the srtio3 （001） surface

11.3.3 slab models of lamno3 surfaces

a matrices of the symmetrical supercell transformati*** of 14three-dimensional bravais lattices breciprocal matrices of thesymmetric supercell transformati*** of the three cubic bravaislattices c computer programs for periodic calculati*** in basis oflocalized orbitals

references

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