Quantum Chemistry of Solids (Record no. 103160)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 04245nam a22004935i 4500 |
| 001 - CONTROL NUMBER | |
| control field | 978-3-642-30356-2 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | DE-He213 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20140220083318.0 |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
| fixed length control field | cr nn 008mamaa |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 130125s2012 gw | s |||| 0|eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9783642303562 |
| -- | 978-3-642-30356-2 |
| 024 7# - OTHER STANDARD IDENTIFIER | |
| Standard number or code | 10.1007/978-3-642-30356-2 |
| Source of number or code | doi |
| 050 #4 - LIBRARY OF CONGRESS CALL NUMBER | |
| Classification number | QC176-176.9 |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | PNFS |
| Source | bicssc |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | SCI077000 |
| Source | bisacsh |
| 082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 530.41 |
| Edition number | 23 |
| 100 1# - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Evarestov, Robert A. |
| Relator term | author. |
| 245 10 - TITLE STATEMENT | |
| Title | Quantum Chemistry of Solids |
| Medium | [electronic resource] : |
| Remainder of title | LCAO Treatment of Crystals and Nanostructures / |
| Statement of responsibility, etc | by Robert A. Evarestov. |
| 250 ## - EDITION STATEMENT | |
| Edition statement | 2nd ed. 2012. |
| 264 #1 - | |
| -- | Berlin, Heidelberg : |
| -- | Springer Berlin Heidelberg : |
| -- | Imprint: Springer, |
| -- | 2012. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | XVIII, 734 p. 290 illus. |
| Other physical details | online resource. |
| 336 ## - | |
| -- | text |
| -- | txt |
| -- | rdacontent |
| 337 ## - | |
| -- | computer |
| -- | c |
| -- | rdamedia |
| 338 ## - | |
| -- | online resource |
| -- | cr |
| -- | rdacarrier |
| 347 ## - | |
| -- | text file |
| -- | |
| -- | rda |
| 490 1# - SERIES STATEMENT | |
| Series statement | Springer Series in Solid-State Sciences, |
| International Standard Serial Number | 0171-1873 ; |
| Volume number/sequential designation | 153 |
| 505 0# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | Space Groups and Crystalline Structures -- Symmetry and Localization of Crystalline Orbitals -- Hartree–Fock LCAO Method for Periodic Systems -- Electron Correlations in Molecules and Crystals -- Semi-empirical LCAO Methods for Molecules and Periodic Systems -- Kohn–Sham LCAO Method for Periodic Systems -- Basis Sets and Pseudopotentials in Periodic LCAO Calculations -- LCAO Calculations of Perfect-Crystal Properties -- Modeling and LCAO Calculations of Point Defects in Crystals -- Surface Modeling in LCAO Calculations of Metal Oxides -- LCAO Calculations on Uranium Nitrides and Oxides -- Symmetry and Modeling of BN, TiO2 and SrTiO3 Nanotubes. |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | 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). |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Physics. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Chemistry, Physical organic. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Crystallography. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Physics. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Solid State Physics. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Nanoscale Science and Technology. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Physical Chemistry. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Crystallography. |
| 710 2# - ADDED ENTRY--CORPORATE NAME | |
| Corporate name or jurisdiction name as entry element | SpringerLink (Online service) |
| 773 0# - HOST ITEM ENTRY | |
| Title | Springer eBooks |
| 776 08 - ADDITIONAL PHYSICAL FORM ENTRY | |
| Display text | Printed edition: |
| International Standard Book Number | 9783642303555 |
| 830 #0 - SERIES ADDED ENTRY--UNIFORM TITLE | |
| Uniform title | Springer Series in Solid-State Sciences, |
| -- | 0171-1873 ; |
| Volume number/sequential designation | 153 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | http://dx.doi.org/10.1007/978-3-642-30356-2 |
| 912 ## - | |
| -- | ZDB-2-PHA |
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