Quantum Chemistry of Solids

The LCAO First Principles Treatment of Crystals

  • Robert A. Evarestov

Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 153)

About this book

Introduction

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 method for solids.

Keywords

Adsorption Electronic structure of crystals Point defects Quantum chemistry Site symmetry Surface models semiconductor

Authors and affiliations

  • Robert A. Evarestov
    • 1
  1. 1.Chemistry DepartmentSt. Petersburg State UniversitySt. PetersburgRussia

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-540-48748-7
  • Copyright Information Springer-Verlag Berlin Heidelberg 2007
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Physics and Astronomy
  • Print ISBN 978-3-540-48746-3
  • Online ISBN 978-3-540-48748-7
  • Series Print ISSN 0171-1873
  • About this book