Advances in Density Functional Theory

, by Sabin; Brändas; Zerner; Lowden; Seminario

Note: Supplemental materials are not guaranteed with Rental or Used book purchases.

ISBN: 9780120348329 | 0120348322
Cover: Hardcover
Copyright: 10/19/1998

eBook

Available Instantly

Online: 1825 Days

Downloadable: Lifetime Access

$281.25

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.

Contributors

Preface

Why Density-Gradient Corrections Improve Atomization Energies and Barrier Heights

(10)

J. P. Perdew

M. Ernzerhof

A. Zupan

K. Burke

Energy Functionals and Chemical Energetics

(2)

Qualitative Explanations for Functional Performance

(1)

Density Parameters and Their Averages

(3)

Quantitative Explanation of Functional Performance

(5)

References

(3)

Second-Order Relations Involving Correlation Energy and Its Functional Derivative

(20)

S. Ivanov

M. Levy

Introduction

(2)

Definitions

(3)

Different Correlation Energy Functionals

(2)

Identification of limλ→∞ EQCc [nHFλ]

(1)

Numerical Results

(2)

Relationships Involving the High-Density Limit of the Correlation Potential

(4)

Closing Remarks

(5)

References

(4)

Asymptotic Properties of the Optimized Effective Potential

(18)

T. Kreibich

S. Kurth

T. Grabo

E. K. U. Gross

Introduction

(1)

The OEP Method

(12)

Approximation of Krieger, Li, and Iafrate

(5)

References

(2)

Recent Developments in the Local-Scaling Transformation Version of Density Functional Theory

(22)

E. V. Ludena

R. Lopez-Boada

V. Karasiev

R. Pino

E. Valderrama

J. Maldonado

R. Colle

J. Hinze

Introduction

(1)

Kinetic and Exchange Energy for Atoms in LS-DFT

(10)

Electronic Correlation in LS-DFT

(6)

Discussion

(5)

References

(3)

In Search of the Correlation Potential

(14)

R. K. Nesbet

Introduction

(1)

Reference-State Density Functional Theory

(4)

Local Response Model

(2)

The Bound-Free Correlation Potential

(1)

Conclusions

(5)

References

(3)

The n-Particle Picture and the Calculation of the Electronic Structure of Atoms, Molecules, and Solids

(20)

A. Gonis

T. C. Schulthess

P. E. A. Turchi

J. van Ek

Introduction

(3)

Basic Notions

(6)

Generalization of the Hartree-Fock Approximation

(4)

Generalization of DFT

(4)

Discussion

102

(3)

References

103

(2)

Gradient-Corrected Exchange Potential Functional with the Correct Asymptotic Behaviour

105

(26)

H. Chermette

A. Lembarki

H. Razafinjanahary

F. Rogemond

Introduction

106

(3)

Towards a Hierarchy in the Conditions Fulfilled by the Functionals

109

(4)

Importance of the Asymptotic Behaviour for the Potential

113

(2)

Calculation Details

115

(1)

Results and Discussion

116

(6)

Concluding Remarks

122

(9)

References

125

(6)

Auxiliary Field Representation of Fermion Kinetic Energy Density Functional

131

(20)

J. K. Percus

Introduction

131

(1)

Background

132

(3)

Free Fermions, General

135

(3)

Extended Generating Functionals

138

(2)

F {nv} in One Dimension

140

(2)

Semi-classical Viewpoint

142

(3)

Explicit Functionals

145

(3)

Prospects

148

(3)

References

150

(1)

Using the Exact Kohn-Sham Exchange Energy Density Functional and Potential to Study Errors Introduced by Approximate Correlation Functionals

151

(16)

L. Kleinman

D. M. Bylander

Introduction

152

(1)

KLI Method and Atomic Energies

153

(4)

Gradient Corrections in Crystals

157

(5)

Conclusions

162

(5)

References

164

(3)

Quantum Chemical Molecular Dynamics

167

(22)

B. I. Dunlap

R. W. Warren

Introduction

167

(2)

Forces and Fractional Occupation Numbers

169

(3)

Collinear Ozone Collisions

172

(6)

Collinear (NO)12 Collisions

178

(3)

Halide Photodissociation

181

(3)

Conclusions

184

(5)

References

185

(4)

A Quantum Monte Carlo Approach to the Adiabatic Connection Method

189

(20)

M. Nekovee

W. M. C. Foulkes

A. J. Williamson

G. Rajagopal

R. J. Needs

Introduction

190

(1)

The Adiabatic Connection

191

(3)

Quantum Monte Carlo Realization

194

(2)

Cosine-Wave Jellium

196

(3)

Results and Discussion

199

(10)

References

206

(3)

Full Potential Linearized-Augmented-Plane-Wave Calculations for 5d Transition Metals Using the Relativistic Generalized Gradient Approximation

209

(16)

R. N. Schmid

E. Engel

R. M. Dreizler

P. Blaha

K. Schwarz

Introduction and Summary of Results

209

(2)

Theoretical Background

211

(3)

Computational Details

214

(1)

Results

215

(10)

References

220

(5)

Interatomic Force Constants in Periodic Solids from Density Functional Perturbation Theory

225

(16)

X. Gonze

Introduction

225

(1)

Formalism

226

(5)

Interatomic Force Constants in Ionic and Covalent Solids

231

(10)

References

237

(4)

Recent Developments in the Electronic Structure of Metal Surfaces

241

(32)

V. Sahni

A. Solomatin

Introduction

242

(1)

Physical Interpretation of Kohn-Sham Theory

243

(7)

Asymptotic Structure in Vacuum Region

250

(7)

Structure of the Pauli and Correlation-Kinetic Components of Kohn-Sham Exchange Potential

257

(7)

Construction of Approximate Kohn-Sham Exchange Energy Functional and Derivative with Exact Asymptotic Structure

264

(4)

Concluding Remarks

268

(5)

References

269

(4)

Density Functional Orbital Reactivity Indices: Fundamentals and Applications

273

(18)

T. Mineva

N. Neshev

N. Russo

E. Sicilia

M. Toscano

Introduction

274

(1)

Method

274

(7)

Computational Details

281

(1)

Results and Discussion

282

(6)

Conclusions

288

(3)

References

288

(3)

Density Functional Calculation of Reaction Energetics: Application to Alkyl Azide Decomposition

291

(10)

P. Politzer

P. Lane

Introduction

291

(2)

Density Functional Calculations of Energies and Enthalpies of Reaction

293

(1)

An Application: Organic Azide Decomposition

293

(5)

Summary

298

(3)

References

299

(2)

Density Functional Theory: A Source of Chemical Concepts and a Cost-Effective Methodology for Their Calculation

301

(26)

P. Geerlings

F. De Proft

W. Langenaeker

Introduction

303

(1)

Calculational vs. Conceptual DFT

303

(5)

Calculation of DFT-Based Quantities: Electronegativity and Hardness

308

(7)

Rationalizing Chemical Interactions within the HSAB Principle

315

(7)

Conclusions

322

(5)

References

323

(4)

Pure and Mixed Pb Clusters of Interest for Liquid Ionic Alloys

327

(20)

L. M. Molina

M. J. Lopez

A. Rubio

L. C. Balbas

J. A. Alonso

Introduction

327

(1)

Pbn Clusters: Computational Details

328

(1)

Pbn Clusters: Results

329

(8)

Mixed Alkali--Pb Clusters

337

(5)

Study of Na6Pb Using the GGA

342

(2)

Summary

344

(3)

References

344

(3)

Density Functional Theory in Catalysis: Activation and Reactivity of a Hydrocarbon Molecule on a Metallic Active Site

347

(20)

E. Broclawik

Introduction

347

(1)

Methodological Remarks

348

(1)

Catalytic Issues

349

(3)

DFT Description of the Interaction of a Methane Molecule with Active Sites

352

(9)

Discussion and Conclusions

361

(6)

References

364

(3)

Recent Developments in High-Precision Computational Methods for Simple Atomic and Molecular Systems

367

(22)

F. C. Sanders

Introduction

367

(1)

Variational Methods

368

(2)

Wave Functions

370

(1)

Helium

371

(4)

Lithium

375

(3)

Beryllium and Onward

378

(3)

Simple Molecules

381

(1)

Summary

382

(7)

References

383

(6)

Index

389

Please wait while the item is added to your bag...

FREE SHIPPING

Amazon no longer offers textbook rentals. We do!

Advances in Density Functional Theory

Summary

Table of Contents

Supplemental Materials