Quantal Density Functional Theory II
Approximation Methods and Applications
(Sprache: Englisch)
This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the...
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This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and the correlation contribution to the kinetic energy - the Correlation-Kinetic effects - are separately and explicitly defined. As such it is possible to study each property of interest as a function of the different electron correlations. Approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT, are developed. The applications are to the few-electron inhomogeneous electron gas systems in atoms and molecules, as well as to the many-electron inhomogeneity at metallic surfaces.
Klappentext zu „Quantal Density Functional Theory II “
In my original proposal to Springer for a book on Quantal Density Functional Theory, I had envisaged one that was as complete in its presentation as possible, describing the basic theory as well as the approximation methods and a host of applications. However,after workingon the bookforabout ?ve years, I realizedthat the goal was too ambitious, and that I would be writing for another ?ve years for it to be achieved. Fortunately,there was a natural breakin the material, and I proposed to my editor, Dr. Claus Ascheron, that we split the book into two components: the ?rst on the basic theoretical framework, and the second on approximation methods and applications. Dr. Ascheron consented, and I am thankful to him for agreeing to do so. Hence, we published Quantal Density Functional Theory in 2004, and are now publishing Quantal Density Functional Theory II: Approximation Methods and Applications. One signi?cant advantage of this, as it turns out, is that I have been able to incorporate in each volume the most recent understandings available. This volume, like the earlier one, is aimed at advanced undergraduates in physics and chemistry, graduate students and researchers in the ?eld. It is written in the same pedagogical style with details of all proofs and numerous ?gures provided to explain the physics. The book is independent of the ?rst volume and stands on its own. However, proofs given in the ?rst volume are not repeated here.
This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and the correlation contribution to the kinetic energy - the Correlation-Kinetic effects - are separately and explicitly defined. As such it is possible to study each property of interest as a function of the different electron correlations. Approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT, are developed. The applications are to the few-electron inhomogeneous electron gas systems in atoms and molecules, as well as to the many-electron inhomogeneity at metallic surfaces.
Inhaltsverzeichnis zu „Quantal Density Functional Theory II “
1. Introduction2. Schrödinger Theory from a 'Newtonian' Perspective
3. Quantal Density Functional Theory
4. New Perspectives on Hohenberg-Kohn-Sham Density Functional Theory
5. Nonuniqueness of the Effective Potential Energy and Wave Function in Quantal Density Functional Theory
6. Ad Hoc Approximations within Quantal Density Functional Theory
7. Analytical Asymptotic Structure in the Classically Forbidden Region of Atoms
8. Analytical Asymptotic Structure at and Near the Nucleus of Atoms
9. Application of the Q-DFT Hartree Uncorrelated Approximation to Atoms
10. Application of the Q-DFT Pauli Correlated Approximation to Atoms and Negative Ions
11. Quantal Density Functional Theory of the Density Amplitude
12. Application of the Irrotational Component Approximation to Nonspherical Density Atoms
13. Application of Q-DFT to Atoms in Excited States
14. Application of the Multi-Component Q-DFT Pauli Approximation to the Anion-Positron Complex
15. Application of the Q-DFT Fully-Correlated Approximation to the Helium Atom
16. Application of the Q-DFT Fully-Correlated Approximation to the Hydrogen Molecule
17. Application of Q-DFT to the Metal-Vacuum Interface
18. Many-Body and Pseudo Møller-Plesset Perturbation Theory within Quantal Density Functional Theory
19. Epilogueic Structure at and Near the Nucleus of Atoms
9. Application of the Q-DFT Hartree Uncorrelated Approximation to Atoms
10. Application of the Q-DFT Pauli Correlated Approximation to Atoms and Negative Ions
11. Quantal Density Functional Theory of the Density Amplitude
12. Application of the Irrotational Component Approximation to Nonspherical Density Atoms
13. Applicati
Bibliographische Angaben
- Autor: Viraht Sahni
- 2009, XVIII, 426 Seiten, 115 Schwarz-Weiß-Abbildungen, Maße: 16 x 24,1 cm, Gebunden, Englisch
- Verlag: Springer Berlin
- ISBN-10: 3540922288
- ISBN-13: 9783540922285
- Erscheinungsdatum: 03.11.2009
Sprache:
Englisch
Rezension zu „Quantal Density Functional Theory II “
From the reviews: "QDFT II possesses an even greater expansiveness and richness of explanation that many readers will find very agreeable. ... This book could serve two readerships. One would clearly be serious students and practitioners of density functional theories because QDFT II is replete with fresh ideas ... . The other type of readership could very well be beginning students of the subject. ... I recommended this volume to anyone with interests in or curiosities about density functional theories." (Steven M. Valone, Journal of the American Chemical Society, Vol. 132 (32), 2010)
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