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Science Physics

Electronic Structure Methods for Complex Materials

The orthogonalized linear combination of atomic orbitals

by (author) Wai-Yim Ching & Paul Rulis

Publisher
Oxford University Press
Initial publish date
Jun 2012
Category
Physics
  • Hardback

    ISBN
    9780199575800
    Publish Date
    Jun 2012
    List Price
    $175.00

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Description

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 for discussions 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 spectroscopy calculation.

About the authors

Contributor Notes

Wai-Yim Ching is Curators' Professor of Physics at the University of Missouri, Kansas City. Paul Rulis is an Assistant Professor of Physics at the University of Missouri, Kansas City.