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Density Functional Theory in Quantum Chemistry

  • Book
  • © 2014

Overview

Authors:
  1. Takao Tsuneda

    1. University of Yamanashi, Kofu, Japan

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  • Is an unconventional book on DFT based on quantum chemistry

  • Focuses on the bare essentials of DFT that are necessary for the treatment of chemical problems

  • Presents the details of state-of-the-art functionals, their corrections, and recent interesting topics

  • Includes supplementary material: sn.pub/extras

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Table of contents (8 chapters)

  1. Front Matter

    Pages i-x
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  2. Quantum Chemistry

    • Takao Tsuneda
    Pages 1-33

  3. Hartree–Fock Method

    • Takao Tsuneda
    Pages 35-63

  4. Electron Correlation

    • Takao Tsuneda
    Pages 65-77

  5. Kohn–Sham Method

    • Takao Tsuneda
    Pages 79-99

  6. Exchange-Correlation Functionals

    • Takao Tsuneda
    Pages 101-124

  7. Corrections for Functionals

    • Takao Tsuneda
    Pages 125-160

  8. Orbital Energy

    • Takao Tsuneda
    Pages 161-188

  9. Appendix: Fundamental Conditions

    • Takao Tsuneda
    Pages 189-196

  10. Back Matter

    Pages 197-200
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Keywords

About this book

In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.

Authors and Affiliations

  • University of Yamanashi, Kofu, Japan

    Takao Tsuneda

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