Density Functional Theory of Molecules, Clusters, and Solids

  • D. E. Ellis

Part of the Understanding Chemical Reactivity book series (UCRE, volume 12)

Table of contents

  1. Front Matter
    Pages i-viii
  2. M. A. Buijse, E. J. Baerends
    Pages 1-46
  3. P. Jena, S. N. Khanna, B. K. Rao
    Pages 123-151
  4. J. W. Mintmire
    Pages 153-175
  5. V. A. Gubanov, A. L. Ivanovsky
    Pages 223-261
  6. Back Matter
    Pages 311-320

About this book


Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics.
This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory.
For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.


catalysis ceramic chemistry fullerene inorganic chemistry quantum chemistry structure

Editors and affiliations

  • D. E. Ellis
    • 1
  1. 1.Department of ChemistryNorthwestern UniversityEvanstonUSA

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media Dordrecht 1996
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Print ISBN 978-94-010-4218-5
  • Online ISBN 978-94-011-0487-6
  • Buy this book on publisher's site
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