Quantum Chemistry of Solids: LCAO Treatment of Crystals and Nanostructures (Springer Series in Solid-State Sciences Book 153)

Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd). Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid -state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe, Co, Ni, Cu, Zn, Cd) Front Matter....Pages i-xviii Front Matter....Pages 1-1 Introduction....Pages 3-5 Space Groups and Crystalline Structures....Pages 7-46 Symmetry and Localization of Crystalline Orbitals....Pages 47-107 Hartree–Fock LCAO Method for Periodic Systems....Pages 109-155 Electron Correlations in Molecules and Crystals....Pages 157-206 Semiempirical LCAO Methods for Molecules and Periodic Systems....Pages 207-249 Kohn–Sham LCAO Method for Periodic Systems....Pages 251-301 Front Matter....Pages 303-303 Basis Sets and Pseudopotentials in Periodic LCAO Calculations....Pages 305-356 LCAO Calculations of Perfect-Crystal Properties....Pages 357-488 Modeling and LCAO Calculations of Point Defects in Crystals....Pages 489-540 Surface Modeling in LCAO Calculations of Metal Oxides....Pages 541-601 LCAO Calculations on Uranium Nitrides....Pages 603-630 Symmetry and Modeling of BN, TiO 2 , and SrTiO 3 Nanotubes....Pages 631-690 Back Matter....Pages 691-734 Space Groups and Crystalline Structures Symmetry and Localization of Crystalline Orbitals Hartree–Fock LCAO Method for Periodic Systems Electron Correlations in Molecules and Crystals Semi-empirical LCAO Methods for Molecules and Periodic Systems Kohn–Sham LCAO Method for Periodic Systems Basis Sets and Pseudopotentials in Periodic LCAO Calculations LCAO Calculations of Perfect-Crystal Properties Modeling and LCAO Calculations of Point Defects in Crystals Surface Modeling in LCAO Calculations of Metal Oxides LCAO Calculations on Uranium Nitrides and Oxides Symmetry and Modeling of BN, TiO2 and SrTiO3 Nanotubes.