| 书目名称 | Quantum Chemistry of Solids |
| 副标题 | The LCAO First Princ |
| 编辑 | Robert A. Evarestov |
| 视频video | |
| 概述 | Comprehensive treatment of quantum chemistry of solids exceeding the scope of already existing books.Appeals also to materials scientists.Includes supplementary material: |
| 丛书名称 | Springer Series in Solid-State Sciences |
| 图书封面 |  |
| 描述 | .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 me |
| 出版日期 | Book 20071st edition |
| 关键词 | Adsorption; Electronic structure of crystals; Point defects; Quantum chemistry; Site symmetry; Surface mo |
| 版次 | 1 |
| doi | https://doi.org/10.1007/978-3-540-48748-7 |
| isbn_softcover | 978-3-642-08022-7 |
| isbn_ebook | 978-3-540-48748-7Series ISSN 0171-1873 Series E-ISSN 2197-4179 |
| issn_series | 0171-1873 |
| copyright | Springer-Verlag Berlin Heidelberg 2007 |
发表于 2025-3-21 19:52:51
