Density Functional Theory in Quantum Chemistry
Autor Takao Tsunedaen Limba Engleză Paperback – 23 aug 2016
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Specificații
ISBN-13: 9784431563440
ISBN-10: 443156344X
Pagini: 212
Ilustrații: X, 200 p. 25 illus.
Dimensiuni: 155 x 235 x 12 mm
Greutate: 0.33 kg
Ediția:Softcover reprint of the original 1st edition 2014
Editura: Springer
Locul publicării:Tokyo, Japan
ISBN-10: 443156344X
Pagini: 212
Ilustrații: X, 200 p. 25 illus.
Dimensiuni: 155 x 235 x 12 mm
Greutate: 0.33 kg
Ediția:Softcover reprint of the original 1st edition 2014
Editura: Springer
Locul publicării:Tokyo, Japan
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
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