Density Functional Theory of Molecules, Clusters, and Solids

1. Front Matter

   Pages i-viii

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2. Fermi Holes and Coulomb Holes

   • M. A. Buijse, E. J. Baerends

   Pages 1-46

3. Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications

   • John P. Perdew

   Pages 47-66

4. The Application of Nonlocal and Self-Consistent Density Functional Theory to Molecular Problems

   • Liangyou Fan, Tom Ziegler

   Pages 67-95

5. Density Functional Calculations on Special Clusters

   • Brett I. Dunlap

   Pages 97-121

6. Clusters and Cluster Reactions

   • P. Jena, S. N. Khanna, B. K. Rao

   Pages 123-151

7. LDF Electronic Structure of Fullerene Tubules

   • J. W. Mintmire

   Pages 153-175

8. Electronic Structure of Solid-State Systems via the Divide-and-Conquer Method

   • Weitao Yang, Zhongxiang Zhou

   Pages 177-188

9. Local Density Calculation of the Optical Properties of Insulators

   • W. Y. Ching

   Pages 189-222

10. Defect Structure of Solids

    • V. A. Gubanov, A. L. Ivanovsky

    Pages 223-261

11. Embedded Clusters: A Viable Approach for Surfaces and Impurities

    • D. E. Ellis, J. Guo

    Pages 263-309

12. Back Matter

    Pages 311-320

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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

• Department of Chemistry, Northwestern University, Evanston, USA

  D. E. Ellis

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