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| Robert A. Evarestov | ||||
| Springer | ||||
| 2007 | ||||
| English | ||||
| 557 pages | ||||
| 5.92 MB | ||||
[tab] [content title="Summary"] Quantum Chemistry of Solids provides an in-depth exploration of the Linear Combination of Atomic Orbitals (LCAO) methods for first-principles calculations of the electronic structure in periodic systems. The book is structured into two main parts: 1. Theoretical Foundations: This section lays out the fundamental theory behind LCAO methods as applied to periodic systems. It covers wave-function-based approaches (like Hartree-Fock), density functional theory (DFT), and hybrid Hamiltonians. The author discusses how translation and site symmetry relate k-space solid-state physics to real-space quantum chemistry, utilizing a cyclic model of infinite crystals. Additionally, the text addresses electron correlation effects in periodic systems through localized crystalline orbitals and highlights the capabilities of LCAO methods for analyzing chemical bonding in these systems. 2. Applications: The second part focuses on practical applications of LCAO methods, particularly in calculating the properties of bulk crystals. Topics include magnetic ordering and crystal structure optimization. The author presents case studies, including supercell calculations of point defects in non-metallic solids and the electronic structure of crystalline surfaces, demonstrating the effectiveness of LCAO methods in solid-state contexts. Overall, the book serves as a comprehensive resource for researchers and students interested in the quantum chemistry of solids, providing both theoretical insights and practical applications. [/content] [content title="Content"] [/content] [content title="Author(s)"] [/content] [/tab]
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