Quantum Chemistry of Solids (eBook)

The LCAO First Principles Treatment of Crystals

Robert A. Evarestov (Autor)

eBook Download: PDF

2007
560 Seiten
Springer Berlin (Verlag)
9783540487487 (ISBN)

Infos

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.

Autor

Born 1937 in St.Petersburg (Russia). A study of Theoretical Physics at St.Petersburg State University ( SPBU).1964 PhD. From 1964 to 1968 assistant at SPBU, mathematical physics department. From 1968-quantum chemistry department at SPBU-associate Professor (1968). Professor (1979),since 1995 Head of Quantum Chemistry Department , SPBU. Full Member of Russian Academy of Natural Sciences (1992),Humboldt Foundation award winner ( 1998), foreign member of Latvian Academy of Science (2003), Author of 200 scientific publications on theory of symmetry and electronic structure of crystals and 6 books, including Site Symmetry in Crystals.Theory and applications, published in Springer Series in Solid State sciences in two editions ( 1993,1997)

Inhalt

Preface 7
Contents 9
Theory 15
1 Introduction 16
2 Space Groups and Crystalline Structures 19
3 Symmetry and Localization of Crystalline Orbitals 59
4 Hartree–Fock LCAO Method for Periodic Systems 116
5 Electron Correlations in Molecules and Crystals 158
6 Semiempirical LCAO Methods for Molecules and Periodic Systems 203
7 Kohn–Sham LCAO Method for Periodic Systems 240
Applications 287
8 Basis Sets and Pseudopotentials in Periodic LCAO Calculations 288
9 LCAO Calculations of Perfect-crystal Properties 334
10 Modeling and LCAO Calculations of Point Defects in Crystals 416
11 Surface Modeling in LCAO Calculations of Metal Oxides 465
A Matrices of the Symmetrical Supercell Transformations of 14 Three- dimensional Bravais Lattices 526
B Reciprocal Matrices of the Symmetric Supercell Transformations of the Three Cubic Bravais Lattices 529
C Computer Programs for Periodic Calculations in Basis of Localized Orbitals 530
References 533
Index 555

Produkt-Details

• Erscheint lt. Verlag: 16.8.2007
• Reihe/Serie: Springer Series in Solid-State Sciences
• Reihe/Serie: Springer Series in Solid-State Sciences
• Zusatzinfo: XIV, 560 p. 78 illus.
• Verlagsort: Berlin
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
• Themenwelt: Technik ► Maschinenbau
• Schlagworte: Adsorption • Electronic structure of crystals • Point defects • Quantum Chemistry • semiconductor • Site symmetry • Surface models
• ISBN-13: 9783540487487 / 9783540487487