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Density Functional Theory in Quantum Chemistry

Autor Takao Tsuneda
en Limba Engleză Hardback – 6 mar 2014
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.
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Specificații

ISBN-13: 9784431548249
ISBN-10: 4431548246
Pagini: 200
Ilustrații: X, 200 p. 25 illus.
Dimensiuni: 155 x 235 x 15 mm
Greutate: 4.82 kg
Ediția:2014
Editura: Springer
Colecția Springer
Locul publicării:Tokyo, Japan

Public țintă

Research

Cuprins

Quantum Chemistry.- Hartree-Fock method.- Electron correlation.- Kohn-Sham method.- Exchange-correlation functionals.- Corrections for functionals.- Orbital energy.- Appendix: Fundamental Conditions.

Textul de pe ultima copertă

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.

Caracteristici

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