rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Electronic structure methods for complex materials
    sub title: the orthogonalized linear combination of atomic orbitals
  name:
    name part: Ching, Wai-Yim
    role:
      role term: creator
    role:
      role term: author.
  name:
    name part: Rulis, Paul Michael
    name part: 1976-
    role:
      role term: author.
  type of resource: text
  genre: bibliography
  genre: Electronic books.
  origin info:
    place:
      place term: enk
    place:
      place term: Oxford
    publisher: Oxford University Press
    date issued: 2012
    edition: 1st ed.
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource : illustrations
  abstract: Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage fordiscussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopycalculation.
  table of contents: 1. Electronic structure methods in materials theory -- 2. Historical account of the LCAO method -- 3. Basic theory and techniques of the OLCAO method -- 4. Calculation of physical properties using the OLCAO method -- 5. Application to semiconductors and insulators -- 6. Application to crystalline metals and alloys -- 7. Application to complex crystals -- 8. Application to non-crystalline solids and liquids -- 9. Application to impurities, defects, and surfaces -- 10. Application to biomolecular systems -- 11. Application to core level spectroscopy -- 12. Enhancement and extension of the OLCAO method -- Appendices.
  note: Wai-Yim Ching, Paul Rulis.
  note: Includes bibliographical references.
  subject:
    topic: Materials
    topic: Electric properties
  subject:
    topic: Materials
    topic: Testing
  subject:
    topic: Electronic structure
  subject:
    topic: Density functionals
  subject:
    topic: Matériaux
    topic: Propriétés électriques
  subject:
    topic: Matériaux
    topic: Essais
  subject:
    topic: Structure électronique
  subject:
    topic: Fonctionnelles densité
  subject:
    topic: electrical properties
  subject:
    topic: SCIENCE
    topic: Nanoscience
  subject:
    topic: Density functionals
  subject:
    topic: Electronic structure
  subject:
    topic: Materials
    topic: Electric properties
  subject:
    topic: Materials
    topic: Testing
  classification: TA403.6
  classification: 620.11297
  related item:
    title info:
      title: Electronic structure methods for complex materials
    name:
      name part: Ching, Wai-Yim.
    origin info:
      publisher: Oxford : Oxford University Press, 2012
      edition: 1st ed.
    identifier: (DLC) 2012940357
    identifier: (OCoLC)776772525
  identifier: 9780191635052
  identifier: 0191635057
  identifier: 1283577321
  identifier: 9781283577328
  identifier: 9780191740992
  identifier: 0191740993
  identifier: 9780199575800
  identifier: 0199575800
  identifier: 388977 MIL
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: IDEBK
    record creation date: 120827
    record change date: 20260318191130.7
    record identifier: in00005708829
    language of cataloging:
      language term: eng