QUANTUM CHEMISTRY OF SOLIDS
CONTENTS PART I THEORY INTRODUCTION SPACE GROUPS AND CRYSTALLINE STRUCTURES TRANSLATION AND POINT SYMMETRY OF CRYSTALS SYMMETRY OF MOLECULES AND CRYSTALS: SIMILARITIES AND DI?ERENCES TRANSLATION SYMMETRY OF CRYSTALS POINT SYMMETRY OF BRAVAIS LATTICES CRYSTAL CLASS SPACE GROUPS SPACE GROUPS OF BRAVAIS LATTICES SYMMORPHIC AND NONSYMMORPHIC SPACE GROUPS THREE-PERIODIC SPACE GROUPS SITE SYMMETRY IN CRYSTALS WYCKO?POSITIONS CRYSTALLINE STRUCTURES CRYSTAL-STRUCTURE TYPES STRUCTURE INFORMATION FOR COMPUTER CODES CUBIC STRUCTURES: DIAMOND, ROCKSALT, FLUORITE, ZINCBLENDE, CESIUM CHLORIDE, CUBIC PEROVSKITE TETRAGONAL STRUCTURES: RUTILE, ANATASE AND LA2CUO4 ORTHORHOMBIC STRUCTURES: LAMNO3 AND YBA2CU3O7 HEXAGONAL AND TRIGONAL STRUCTURES: GRAPHITE, WURTZITE, CORUNDUM AND SCMNO3 SYMMETRY AND LOCALIZATION OF CRYSTALLINE ORBITALS TRANSLATION AND SPACE SYMMETRY OF CRYSTALLINE ORBITALS BLOCH FUNCTIONS SYMMETRY OF MOLECULAR AND CRYSTALLINE ORBITALS IRREDUCIBLE REPRESENTATIONS OF TRANSLATION GROUP BRILLOUIN ZONE STARS OF WAVEVECTORS LITTLE GROUPS FULL REPRESENTATIONS OF SPACE GROUPS SMALL REPRESENTATIONS OF A LITTLE GROUP PROJECTIVE REPRESENTATIONS OF POINT GROUPS SITE SYMMETRY AND INDUCED REPRESENTATIONS OF SPACE GROUPS INDUCED REPRESENTATIONS OF POINT GROUPS LOCALIZED MOLECULAR ORBITALS INDUCED REPRESENTATIONS OF SPACE GROUPS IN Q-BASIS INDUCED REPRESENTATIONS OF SPACE GROUPS IN K-BASIS BAND REPRESENTATIONS SIMPLE AND COMPOSITE INDUCED REPRESENTATIONS SYMMETRY OF ATOMIC AND CRYSTALLINE ORBITALS IN MGO, SI AND SRZRO3 CRYSTALS SYMMETRY OF LOCALIZED CRYSTALLINE ORBITALS WANNIER FUNCTIONS SYMMETRY OF LOCALIZED ORBITALS AND BAND REPRESENTATIONS OF SPACE GROUPS LOCALIZATION CRITERIA IN WANNIER-FUNCTION GENERATION LOCALIZED ORBITALS FOR VALENCE BANDS: LCAO APPROXIMATION VARIATIONAL METHOD OF LOCALIZED WANNIER-FUNCTION GENERATION ON THE BASE OF BLOCH FUNCTIONS HARTREE–FOCK LCAO METHOD FOR PERIODIC SYSTEMS ONE-ELECTRON APPROXIMATION FOR CRYSTALS ONE-ELECTRON AND ONE-DETERMINANT APPROXIMATIONS FOR MOLECULES AND CRYSTALS SYMMETRY OF THE ONE-ELECTRON APPROXIMATION HAMILTONIAN RESTRICTED AND UNRESTRICTED HARTREE–FOCK LCAO METHODS FOR MOLECULES SPECI?C FEATURES OF THE HARTREE–FOCK METHOD FOR A CYCLIC MODEL OF A CRYSTAL RESTRICTED HARTREE–FOCK LCAO METHOD FOR CRYSTALS UNRESTRICTED AND RESTRICTED OPEN-SHELL HARTREE–FOCK METHODS FOR CRYSTALS SPECIAL POINTS OF BRILLOUIN ZONE SUPERCELLS OF THREE-DIMENSIONAL BRAVAIS LATTICES SPECIAL POINTS OF BRILLOUIN-ZONE GENERATING MODI?CATION OF THE MONKHORST–PACK SPECIAL-POINTS MESHES DENSITY MATRIX OF CRYSTALS IN THE HARTREE–FOCK METHOD PROPERITES OF THE ONE-ELECTRON DENSITY MATRIX OF A CRYSTAL THE ONE-ELECTRON DENSITY MATRIX OF THE CRYSTAL IN THE LCAO APPROXIMATION INTERPOLATION PROCEDURE FOR CONSTRUCTING AN APPROXIMATE DENSITY MATRIX FOR PERIODIC SYSTEMS ELECTRON CORRELATIONS IN MOLECULES AND CRYSTALS ELECTRON CORRELATIONS IN MOLECULES: POST-HARTREE–FOCK METHODS WHAT IS THE ELECTRON CORRELATION ? CON?GURATION INTERACTION AND MULTI-CON?GURATION SELF-CONSISTENT FIELD METHODS COUPLED-CLUSTER METHODS MANY-ELECTRON PERTURBATION THEORY LOCAL ELECTRON-CORRELATION METHODS INCREMENTAL SCHEME FOR LOCAL CORRELATION IN PERIODIC SYSTEMS WEAK AND STRONG ELECTRON-CORRELATION METHOD OF INCREMENTS: GROUND STATE METHOD OF INCREMENTS: VALENCE-BAND STRUCTURE AND BANDGAP ATOMIC ORBITAL LAPLACE-TRANSFORMED MP2 THEORY FOR PERIODIC SYSTEMS LAPLACE MP2 FOR PERIODIC SYSTEMS: UNIT-CELL CORRELATION ENERGY LAPLACE MP2 FOR PERIODIC SYSTEMS: BANDGAP LOCAL MP2 ELECTRON-CORRELATION METHOD FOR NONCONDUCTING CRYSTALS LOCAL MP2 EQUATIONS FOR PERIODIC SYSTEMS FITTED WANNIER FUNCTIONS FOR PERIODIC LOCAL CORRELATION METHODS SYMMETRY EXPLOITATION IN LOCAL MP2 METHOD FOR PERIODIC SYSTEMS SEMIEMPIRICAL LCAO METHODS FOR MOLECULES AND PERIODIC SYSTEMS EXTENDED H¨UCKEL AND MULLIKEN–R¨UDENBERG APPROXIMATIONS NONSELF-CONSISTENT EXTENDED H¨UCKEL–TIGHT-BINDING METHOD ITERATIVE MULLIKEN–R¨UDENBERG METHOD FOR CRYSTALS ZERO-DI?ERENTIAL OVERLAP APPROXIMATIONS FOR MOLECULES AND CRYSTALS ZERO-DI?ERENTIAL OVERLAP APPROXIMATIONS FOR MOLECULES COMPLETE AND INTERMEDIATE NEGLECT OF DI?ERENTIAL OVERLAP FOR CRYSTALS ZERO-DI?ERENTIAL OVERLAP APPROXIMATION IN CYCLIC-CLUSTER MODEL SYMMETRY OF CYCLIC-CLUSTER MODEL OF PERFECT CRYSTAL SEMIEMPIRICAL LCAO METHODS IN CYCLIC-CLUSTER MODEL IMPLEMENTATION OF THE CYCLIC-CLUSTER MODEL IN MSINDO AND HARTREE–FOCK LCAO METHODS KOHN–SHAM LCAO METHOD FOR PERIODIC SYSTEMS FOUNDATIONS OF THE DENSITY-FUNCTIONAL THEORY THE BASIC FORMULATION OF THE DENSITY-FUNCTIONAL THEORY THE KOHN–SHAM SINGLE-PARTICLE EQUATIONS EXCHANGE AND CORRELATION FUNCTIONALS IN THE LOCAL DENSITY APPROXIMATION BEYOND THE LOCAL DENSITY APPROXIMATION THE PAIR DENSITY ORBITAL-DEPENDENT EXCHANGE-CORRELATION FUNCTIONALS DENSITY-FUNCTIONAL LCAO METHODS FOR SOLIDS IMPLEMENTATION OF KOHN–SHAM LCAO METHOD IN CRYSTALS CALCULATIONS LINEAR-SCALING DFT LCAO METHODS FOR SOLIDS HEYD–SCUSERIA–ERNZERHOF SCREENED COULOMB HYBRID FUNCTIONAL ARE MOLECULAR EXCHANGE-CORRELATION FUNCTIONALS TRANSFERABLE TO CRYSTALS? DENSITY-FUNCTIONAL METHODS FOR STRONGLY CORRELATED SYSTEMS: SIC DFT AND DFT+U APPROACHES PART II APPLICATIONS BASIS SETS AND PSEUDOPOTENTIALS IN PERIODIC LCAO CALCULATIONS BASIS SETS IN THE ELECTRON-STRUCTURE CALCULATIONS OF CRYSTALS PLANE WAVES AND ATOMIC-LIKE BASIS SETS SLATER-TYPE FUNCTIONS MOLECULAR BASIS SETS OF GAUSSIAN-TYPE FUNCTIONS MOLECULAR BASIS SETS ADAPTATION FOR PERIODIC SYSTEMS NONRELATIVISTIC E?ECTIVE CORE POTENTIALS AND VALENCE BASIS SETS E?ECTIVE CORE POTENTIALS: THEORETICAL GROUNDS GAUSSIAN FORM OF E?ECTIVE CORE POTENTIALS AND VALENCE BASIS SETS IN PERIODIC LCAO CALCULATIONS SEPARABLE EMBEDDING POTENTIAL RELATIVISTIC E?ECTIVE CORE POTENTIALS AND VALENCE BASIS SETS RELATIVISTIC ELECTRONIC STRUCTURE THEORY: DIRAC–HARTREE–FOCK AND DIRAC–KOHN–SHAM METHODS FOR MOLECULES RELATIVISTIC E?ECTIVE CORE POTENTIALS ONE-CENTER RESTORATION OF ELECTRONIC STRUCTURE IN THE CORE REGION BASIS SETS FOR RELATIVISTIC CALCULATIONS OF MOLECULES RELATIVISTIC LCAO METHODS FOR PERIODIC SYSTEMS LCAO CALCULATIONS OF PERFECT-CRYSTAL PROPERTIES THEORETICAL ANALYSIS OF CHEMICAL BONDING IN CRYSTALS LOCAL PROPERTIES OF ELECTRONIC STRUCTURE IN LCAO HF AND DFT METHODS FOR CRYSTALS AND POST-HF METHODS FOR MOLECULES CHEMICAL BONDING IN CYCLIC-CLUSTER MODEL: LOCAL PROPERTIES OF COMPOSITE CRYSTALLINE OXIDES CHEMICAL BONDING IN TITANIUM OXIDES: PERIODIC AND MOLECULAR-CRYSTALLINE APPROACHES WANNIER-TYPE ATOMIC FUNCTIONS AND CHEMICAL BONDING IN CRYSTALS THE LOCALIZED WANNIER FUNCTIONS FOR VALENCE BANDS: CHEMICAL BONDING IN CRYSTALLINE OXIDES PROJECTION TECHNIQUE FOR POPULATION ANALYSIS OF ATOMIC ORBITALS COMPARISON OF DI?ERENT METHODS OF THE CHEMICAL- BONDING DESCRIPTION IN CRYSTALS ELECTRON PROPERTIES OF CRYSTALS IN LCAO METHODS ONE-ELECTRON PROPERTIES: BAND STRUCTURE, DENSITY OF STATES, ELECTRON MOMENTUM DENSITY MAGNETIC STRUCTURE OF METAL OXIDES IN LCAO METHODS: MAGNETIC PHASES OF LAMNO3 AND SCMNO3 CRYSTALS TOTAL ENERGY AND RELATED OBSERVABLES IN LCAO METHODS FOR SOLIDS EQUILIBRIUM STRUCTURE AND COHESIVE ENERGY BULK MODULUS, ELASTIC CONSTANTS AND PHASE STABILITY OF SOLIDS: LCAO AB-INITIO CALCULATIONS LATTICE DYNAMICS AND LCAO CALCULATIONS OF VIBRATIONAL FREQUENCIES MODELING AND LCAO CALCULATIONS OF POINT DEFECTS IN CRYSTALS 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-CLUSTER MODELS OF NEUTRAL AND CHARGED POINT DEFECTS 10 1 4 MOLECULAR-CLUSTER MODELS OF DEFECTIVE SOLIDS 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 AL2O3 CRYSTAL: SUPERCELL AND CYCLIC-CLUSTER 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 SUPERCELL MODEL OF FE-DOPED SRTIO3 10 3 3 MODELING OF SOLID SOLUTIONS OF LACSR1?CMNO3 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 SLAB MODELS OF SRTIO3, SRZRO3 AND LAMNO3 SURFACES AND SRTIO3 (001) SURFACE PROPERTIES 11 3 2 F CENTER ON THE SRTIO3 (001) SURFACE 11 3 3 SLAB MODELS OF LAMNO3 SURFACES