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Title Density functional theory / guest editor, Jorge M. Seminario.

Imprint San Diego : Academic Press, 1999.

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Location Call No. OPAC Message Status
 Axe Elsevier ScienceDirect Ebook  Electronic Book    ---  Available
Description 1 online resource (xviii, 398 pages) : illustrations.
text txt rdacontent
computer c rdamedia
online resource cr rdacarrier
Series Advances in quantum chemistry ; v.33
Advances in quantum chemistry ; v.33.
Bibliography Includes bibliographical references and index.
Note Print version record.
Summary 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.
Contents 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
Language English.
Subject Density functionals.
Electronic structure.
Quantum chemistry.
Fonctionnelles densité.
Structure électronique.
Chimie quantique.
Density functionals. (OCoLC)fst00890362
Electronic structure. (OCoLC)fst00907474
Quantum chemistry. (OCoLC)fst01085086
Added Author Seminario, J. M.
Other Form: Print version: Density functional theory. San Diego : Academic Press, 1999 (DLC) 64008029
ISBN 0120348322
9780120348329
1281739219
9781281739216
9786611739218
6611739211
0080582583
9780080582580
Standard No. AU@ 000047643213
DEBSZ 405329954
DEBSZ 482461519

 
    
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