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Density functional theory
Başlık:
Density functional theory
Yazar:
Seminario, J. M.
ISBN:
9781281739216
9786611739218
9780080582580
Yayın Bilgileri:
San Diego : Academic Press, 1999.
Fiziksel Tanımlama:
1 online resource (xviii, 398 pages) : illustrations.
Seri:
Advances in quantum chemistry ; v.33
Advances in quantum chemistry ; v.33.
İçerik:
Front Cover; Advances in Quantum Chemistry: Density Functional Theory; Copyright Page; Contents; Contributors; Preface; Chapter 1. Why Density-Gradient Corrections Improve Atomization Energies and Barrier Heights; I. Energy Functionals and Chemical Energetics; 2. Qualitative Explanations for Functional Performance; 3. Density Parameters and Their Averages; 4. Quantitative Explanation of Functional Performance; References; Chapter 2. Second-Order Relations Involving Correlation Energy and Its Functional Derivative; 1. Introduction; 2. Definitions; 3. Different Correlation Energy Functionals
Chapter 5. In Search of the Correlation Potential1. Introduction; 2. Reference-State Density Functional Theory; 3. Local Response Model; 4. The Bound-Free Correlation Potential; 5. Conclusions; References; Chapter 6. The n-Particle Picture and the Calculation of the Electronic Structure of Atoms, Molecules, and Solids; 1. Introduction; 2. Basic Notions; 3. Generalization of the Hartree-Fock Approximation; 4. Generalization of DFT; 5. Discussion; References; Chapter 7. Gradient-Corrected Exchange Potential Functional with the Correct Asymptotic Behaviour; 1. Introduction
2. Towards a Hierarchy in the Conditions Fulfilled by the Functionals3. Importance of the Asymptotic Behaviour for the Potential; 4. Calculation Details; 5. Results and Discussion; 6. Concluding Remarks; References; Chapter 8. Auxiliary Field Representation of Fermion Kinetic Energy Density Functional; 1. Introduction; 2. Background; 3. Free Fermions, General; 4. Extended Generating Functionals; 5. F{nv} in One Dimension; 6. Semi-classical Viewpoint; 7. Explicit Functionals; 8. Prospects; References
Chapter 9. Using the Exact Kohn-Sham Exchange Energy Density Functional and Potential to Study Errors Introduced by Approximate Correlation Functionals1. Introduction; 2. KLI Method and Atomic Energies; 3. Gradient Corrections in Crystals; 4. Conclusions; References; Chapter 10. Quantum Chemical Molecular Dynamics; 1. Introduction; 2. Forces and Fractional Occupation Numbers; 3. Collinear Ozone Collisions; 4. Collinear (NO)12 Collisions; 5. Halide Photodissociation; 6. Conclusions; References; Chapter 11. A Quantum Monte Carlo Approach to the Adiabatic Connection Method; 1. Introduction
Özet:
Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method. The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.
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Elektronik Erişim:
ScienceDirect http://www.sciencedirect.com/science/book/9780120348329Mevcut:*
Yer Numarası | Demirbaş Numarası | Shelf Location | Lokasyon / Statüsü / İade Tarihi |
|---|---|---|---|
| QD462.6 .D45 D5 1999 EB | 1180395-1001 | Elsevier E-Kitap Koleksiyonu | Arıyor... |
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