Quantum Chemistry of Solids The LCAO First Principles Treatment of Crystals


Author : Robert A. Evarestov

Published in : Springer

ISBN :  978-3-540-48746-3

File Type : pdf

File Size : 6 mb

Language : English


Nobel Prize Winner Prof. Roald Hoffmann forewarding a recently published book by Dronskowski [1] on computational chemistry of solid-state materials wrote that one is unlikely to understand new materials with novel properties if one is wearing purely chemical or physical blinkers. He prefers a coupled approach – a chemical understanding of bonding merged with a deep physical description. The quantum chemistry of solids can be considered as a realization of such a coupled approach. It is traditional for quantum theory of molecular systems (molecular quantum chemistry) to describe the properties of a manyatom system on the grounds of interatomic interactions applying the linear combination of atomic orbitals (LCAO) approximation in the electronic-structure calculations. The basis of the theory of the electronic structure of solids is the periodicity of the crystalline potential and Bloch type one-electron states, in the majority of cases approximated by a linear combination of plane waves (LCPW). In a quantum chemistry of solids the LCAO approach is extended to periodic systems and modified in such a way that the periodicity of the potential is correctly taken into account, but the language traditional for chemistry is used when the interatomic interaction is analyzed to explain the properties of the crystalline solids. At first, the quantum chemistry of solids was considered simply as the energy-band theory [2] or the theory of the chemical bond in tetrahedral semiconductors [3]. From the beginning of the 1970s the use of powerful computer codes has become a common practice in molecular quantum chemistry to predict many properties of molecules in the first-principles LCAO calculations. In the condensed matter studies the accurate description of the system at an atomic scale was much less advanced.
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