Density functional theory in quantum chemistry

✍ Scribed by Takao Tsuneda (auth.)

Publisher: Springer Japan
Year: 2014
Tongue: English
Leaves: 207
Edition: 1
Category: Library

No coin nor oath required. For personal study only.

✦ Synopsis

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.

✦ Table of Contents

Front Matter....Pages i-x
Quantum Chemistry....Pages 1-33
Hartree–Fock Method....Pages 35-63
Electron Correlation....Pages 65-77
Kohn–Sham Method....Pages 79-99
Exchange-Correlation Functionals....Pages 101-124
Corrections for Functionals....Pages 125-160
Orbital Energy....Pages 161-188
Appendix: Fundamental Conditions....Pages 189-196
Back Matter....Pages 197-200

✦ Subjects

Theoretical and Computational Chemistry; Theoretical, Mathematical and Computational Physics; Solid State Physics

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