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 DensityGradient 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. SecondOrder 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. ReferenceState Density Functional Theory; 3. Local Response Model; 4. The BoundFree Correlation Potential; 5. Conclusions; References; Chapter 6. The nParticle Picture and the Calculation of the Electronic Structure of Atoms, Molecules, and Solids; 1. Introduction; 2. Basic Notions; 3. Generalization of the HartreeFock Approximation; 4. Generalization of DFT; 5. Discussion; References; Chapter 7. GradientCorrected 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. Semiclassical Viewpoint; 7. Explicit Functionals; 8. Prospects; References 

Chapter 9. Using the Exact KohnSham 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 
