Quantum chemistry of solids : the LCAO first principles treatment of crystals
- Includes bibliographical references (p. -552) and index.
- From the contents Introduction.- Part 1 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.- Part 2 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.
- (source: Nielsen Book Data)
- Publisher's Summary
- "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.
(source: Nielsen Book Data)
- Publication date
- Robert A. Evarestov.
- Springer series in solid-state sciences ; v. 153