Quantum Chemistry of Solids
English, Robert A. Evarestov, 2010More than 10 pieces in stock at supplier
Product details
"Quantum Chemistry of Solids" offers a comprehensive presentation of the main features and capabilities of LCAO methods (Linear Combination of Atomic Orbitals) for calculating the electronic structure of periodic systems. The book is divided into two main parts: the first part covers the fundamental theory of LCAO methods, including the application of wavefunction-based (Hartree-Fock), density-based (DFT), and hybrid Hamiltonian methods. It establishes a connection between k-space solid-state physics and real-space quantum chemistry within the framework of a cyclic model of an infinite crystal. The second part focuses on the applications of LCAO methods for calculating properties of bulk crystals, including magnetic ordering and optimization of crystal structures. The efficiency of LCAO methods is illustrated through discussions of results from supercell calculations of point defects in non-metallic solids and the electronic structure of crystalline surfaces.
topic | Mathematics & Natural Sciences |
Language | English |
Author | Robert A. Evarestov |
Year | 2010 |
Book cover | Paperback |
Item number | 55376931 |
Publisher | Springer |
Category | Reference books |
Release date | 4.3.2025 |
topic | Mathematics & Natural Sciences |
Language | English |
Author | Robert A. Evarestov |
Year | 2010 |
Book cover | Paperback |
CO₂ emissions | 0,5 kg |
Climate contribution | EUR 0,12 |
Product Safety |
30-day right of return if unopened
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