Evarestov Robert. Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals Summary

Springer, 2007. - 574 p.
ISBN-3540487468Quantum 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.Theory: Symmetry of Periodic Solids. LCAO Hartree-Fock and Density Functional Methods
Space groups and crystal structure. Irreducible representations of space groups
Site symmetry and induced representations of point and space groups
Use of the space symmetry groups in LCAO methods
One electron and one determinant approximations for crystals
Hartree-Fock-Roothaan (LCAO) method for periodic solids
DFT LCAO methods for periodic solids
Applications: LCAO calculations of a bulk crystal properties, point defects and surfaces. Band structure, optical properties and density of states in bulk crystals. Crystal structure optimization in LCAO methods
Localized orbitals in crystals. Chemical bonding in periodic solids
LCAO calculations of magnetic ordering in transition metal oxides
Wannier functions and Berry phase
Molecular Cluster model of defective crystal. Point defects in ionic solids
Supercell model of defective crystal. Point defects in semiconductors
Single and Repeating slab models of surface
LCAO surface calculations on rutile and perovskite crystals
Molecular cluster models of adsorption.