《固体量子化学》全面系统地介绍了计算周期系统电子结构的原子轨道线性组合(lcao)第一性原理计算方法。全书内容分为两部分。第一部分介绍了周期系统中原子轨道线性组合方法的基本理论，hartreefock lcao方法，基于密度泛涵理论的lcao方法等。作者在晶体的局域化轨道基础上讨论了周期系统的电子关联效应，还讲解了如何利用lcao方法进行周期系统的化学键分析等。第二部分讨论了应用原子轨道线性组合方法计算体材料的性质，包括磁有序和晶体结构优化。此外还介绍了利用该方法计算非金属固体中的点缺陷和晶体表面电子结构等。本书由叶瓦列斯托夫著。

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 and differences

2.1.2 translation symmetry of crystals. point symmetry of bravais lattices. crystal class

2.2 space groups

2.2.1 space groups of brawis lattices. symmorphic and nonsymmorphic space groups

2.2.2 three-periodic space groups

2.2.3 site symmetry in crystals. wyckoff positions

2.3 crystalline structures

2.3.1 crystal-structure types. structure information for computer codes

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.bloch functions

3.1.1 symmetry of molecular and crystalline orbitals

3.1.2 irreducible representations of translation group. brillouin zone

3.1.3 stars of wavevectors. little groups. fhll representations of space groups

3.1.4 small representations of a little group. projective representations of point groups

3.2 site symmetry and induced representations of space groups

3.2.1 induced representations of point groups. localized molecular orbitals

3.2.2 induced representations of space groups in q-basis

3.2.3 induced representations of space groups in k-basis.band representations

3.2.4 simple and composite induced representations

3.2.5 simple induced representations for cubic space groups ok, and

3.2.6 symmetry of atomic and crystalline orbitals in mgo, si and srzro3 crystals

3.3 symmetry of localized crystalline orbitals. wannier functions

3.3.1 symmetry of localized orbitals and band representations of space groups

3.3.2 localization criteria in wannier-function generation

3.3.3 localized orbitals for valence bands: lcao approximation

3.3.4 variational method of localized wannier-function generation on the base of bloch functions

4 hartree-fock lcao method for periodic systems

4.1 one-electron approximation for crystals

4.1.1 one-electron and one-determinant approximations for molecules and crystals

4.1.2 symmetry of the one-electron approximation hamiltonian

4.1.3 restricted and unrestricted hartree-fock lcao methods for molecules

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

4.1.5 restricted hartree-fock lcao method for crystals

4.1.6 unrestricted and restricted open-shell hartree-fock methods for 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-points meshes

4.3 density matrix of crystals in the hartree-fock method

4.3.1 properites of the one-electron density matrix of a crystal

4.3.2 the one-electron density matrix of the crystal in the lcao approximation

4.3.3 interpolation procedure for constructing an approximate density matrix for periodic systems

5 electron correlations in molecules and crystals

5.1 electron correlations in molecules: post-hartree-fock methods

5.1.1 what is the electron correlation ?

5.1.2 configuration interaction and multi-configuration self-consistent 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 periodic systems

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 and bandgap

5.3 atomic orbital laplace-transformed mp2 theory for periodic systems

5.3.1 laplace mp2 for periodic systems: unit-cell correlation energy

5.3.2 laplace mp2 for periodic systems:bandgap

5.4 local mp2 electron-correlation method for nonconducting crystals

5.4.1 local mp2 equations for periodic systems

5.4.2 fitted wannier functions for periodic local correlation methods

5.4.3 symmetry exploitation in local mp2 method for periodic systems

6 semiempirical lcao methods for molecules and periodic systems

6.1 extended h/ickel and mulliken-r/idenberg approximations

6.1.1 nonself-consistent extended h/ickel-tight-binding method

6.1.2 iterative mulliken-r/idenberg method for crystals

6.2 zero-differential overlap approximations for molecules and crystals

6.2.1 zero-differential overlap apl~roximations for molecules

6.2.2 complete and intermediate neglect of differential overlap for crystals

6.3 zero-differential overlap approximation in cyclic-cluster model

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 and hartree-fock lcao methods

7 kohn-sham lcao method for periodic systems

7.1 foundations of the density-functional theory

7.1.1 the basic formulation of the density-functional theory

7.1.2 the kohn-sham single-particle equations

7.1.3 exchange and correlation functionals in the local density approximation

7.1.4 beyond the local density approximation

7.1.5 the pair density. orbital-dependent exchange-correlation functionals

7.2 density-functional lcao methods for solids

7.2.1 implementation of kohn-sham lcao method in crystals calculations

7.2.2 linear-scaling dft lcao methods for solids

7.2.3 heyd-scnseria-ernzerhof screened coulomb hybrid functional

7.2.4 are molecular exchange-correlation functionals transferable to crystals?

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

basis sets and pseudopotentlals in periodic lcao calculations

8.1 basis sets in the electron-structure calculations of crystals

8.1.1 plane waves and atomic-like basis sets. slater-type functions

8.1.2 molecular basis sets of gaussian-type functions

8.1.3 molecular basis sets adaptation for periodic systems

8.2 nonrelativistic effective core potentials and valence basis sets

8.2.1 effective core potentials: theoretical grounds

8.2.2 gaussian form of effective core potentials and valence basis sets in periodic lcao calculations

8.2.3 separable embedding potential

8.3 relativistic effective core potentials and valence basis sets

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

8.3.2 relativistic effective core potentials

8.3.3 one-center restoration of electronic structure in the core region

8.3.4 basis sets for relativistic calculations of molecules

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

9.1 theoretical analysis of chemical bonding in crystals

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

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

9.1.3 chemical bonding in titanium oxides: periodic and molecular-crystalline approaches

9.1.4 wannier-type atomic functions and chemical bonding in crystals

9.1.5 the localized wannier functions for valence bands: chemical bonding in crystalline oxides

9.1.6 projection technique for population analysis of atomic orbitals. comparison of different methods of the chemical- bonding description 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: magnetic phases of lamnos and scmno3 crystals

9.3 total energy and related observables in lcao methods for solids

9.3.1 equilibrium structure and cohesive energy

9.3.2 bulk modulus, elastic constants and phase stability of solids: lcao ab-initio calculations

9.3.3 lattice dynamics and lcao calculations of vibrational frequencies

10 modeling and lcao calculations of point defects in crystals

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 charged point 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 lcao calculations

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

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 solutions of lacsrl-cmno3

11 surface modeling in lcao calculations 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 tio2 surfaces

11.2 surface lcao calculations 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 lcao calculations

11.2.3 single-slab lcao calculations of bare and hydroxylated sno2 surfaces

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 transformations of 14 three-dimensional bravais lattices breciprocal matrices of the symmetric supercell transformations of the three cubic bravais lattices c computer programs for periodic calculations in basis of localized orbitals

references

index