Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences)

**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 wave-function-based (Hartree-Fock), density-based (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 methods in the framework of cyclic model of an infinite crystal. 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. The discussion of the results of some supercell calculations of point defects in non-metallic solids and of the crystalline surfaces electronic structure illustrates the efficiency of LCAO method for solids. 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-XIV Front Matter....Pages 1-1 Introduction....Pages 3-5 Space Groups and Crystalline Structures....Pages 7-46 Symmetry and Localization of Crystalline Orbitals....Pages 47-103 Hartree-Fock LCAO Method for Periodic Systems....Pages 105-146 Electron Correlations in Molecules and Crystals....Pages 147-191 Semiempirical LCAO Methods for Molecules and Periodic Systems....Pages 193-229 Kohn-Sham LCAO Method for Periodic Systems....Pages 231-277 Front Matter....Pages 279-279 Basis Sets and Pseudopotentials in Periodic LCAO Calculations....Pages 281-326 LCAO Calculations of Perfect-crystal Properties....Pages 327-408 Modeling and LCAO Calculations of Point Defects in Crystals....Pages 409-457 Surface Modeling in LCAO Calculations of Metal Oxides....Pages 459-519 Back Matter....Pages 521-557 "Quantum Chemistry of Solids delivers a comprehensive account of LCAO methods for the first principles calculations of electronic structure of periodic systems."--Jacket