About: Quantum chemistry of solids, the LCAO first principles treatment of crystals   Goto Sponge  NotDistinct  Permalink

An Entity of Type : rdac:C10001, within Data Space : data.idref.fr associated with source document(s)

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  • Physics
  • Engineering
  • Physical Chemistry
  • Materials Science
  • Mathematical and Computational Physics
  • Mathematical physics
  • Condensed matter
  • Quantum theory
  • Quantum Physics
  • Condensed Matter
  • Materials
  • Physics and Applied Physics in Engineering
  • Chemistry, Physical organic
  • Chimie quantique
  • Chimie de l'état solide
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  • Quantum chemistry of solids, the LCAO first principles treatment of crystals
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  • Quantum chemistry of solids, the LCAO first principles treatment of crystals
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  • 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
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  • Text
http://iflastandar...bd/elements/P1001
rdaw:P10219
  • 2007
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