Quantum Chemistry of Solids: LCAO Treatment of Crystals and Nanostructures
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).
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Part II Applications
Appendix A Matrices of the Symmetrical Supercell Transformations of 14 ThreeDimensional Bravais Lattices
Appendix B Reciprocal Matrices of the Symmetric Supercell Transformations of the Three Cubic Bravais Lattices
Appendix C Computer Programs for Periodic Calculations in Basis of Localized Orbitals
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adsorption approximation atomic charges atomic orbitals B3LYP bandgap basis functions basis set Brillouin zone bulk Chem chemical bonding chiralities coefﬁcients computational conﬁguration coordinates core corresponding Coulomb covalent crystal crystalline cubic cyclic cluster deﬁned density matrix electron correlation electronic structure Evarestov experimental ﬁeld ﬁnite ﬁrst ﬁxed Gaussian group G Hamiltonian Hartree—Fock hexagonal hybrid functionals induced reps inﬁnite integrals interaction ionic irreps k-points layer LCAO LCAO calculations LCAO method localized matrix elements molecular molecules Mulliken nanotubes obtained one-electron optimized oxides oxygen atoms PBEO periodic systems perovskite phonon Phys plane point group point symmetry potential primitive unit cell properties pseudopotentials quantum chemistry RECP relativistic representations rutile site-symmetry group slab solids space group SrTiO3 supercell surface symmetry group Table total energy transformation translation vectors unit cell valence band values Wannier functions wavefunction WTAOs Wyckoff positions