Advances In Density Functional Theory

✍ Scribed by Per-Olov Löwdin (Eds.)

• Publisher: Elsevier Science & Technology
• Year: 1998
• Tongue: English
• Leaves: 398
• Series: Advances in Quantum Chemistry 33
• Category: Library

✦ Synopsis

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. Read more... Abstract: 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

✦ Table of Contents

Content:
Editorial Board
Page ii

Edited by
Page iii

Copyright page
Page iv

Contributors
Pages xi-xiv

Preface
Pages xv-xviii
Jorge M. Seminario

Why Density-Gradient Corrections Improve Atomization Energies and Barrier Heights Original Research Article
Pages 1-9
John P. Perdew, Matthias Ernzerhof, Aleš Zupan, Kieron Burke

Second-Order Relations Involving Correlation Energy and its Functional Derivative Original Research Article
Pages 11-29
Stanislav Ivanov, Mel Levy

Asymptotic Properties of the Optimized Effective Potential Original Research Article
Pages 31-48
T. Kreibich, S. Kurth, T. Grabo, E.K.U. Gross

Recents Developments in the Local-Scaling Transformation Version of Density Functional Theory Original Research Article
Pages 49-70
E.V. Ludeña, R. López-Boada, V. Karasiev, R. Pino, E. Valderrama, J. Maldonado, R. Colle, J. Hinze

In Search of the Correlation Potential Original Research Article
Pages 71-83
R.K. Nesbet

The n-particle Picture and the Calculation of the Electronic Structure of Atoms, Molecules, and Solids Original Research Article
Pages 85-104
A. Gonis, T.C. Schulthess, P.E.A. Turchi, J.van Ek

Gradient-corrected Exchange Potential Functional with the correct asymptotic behaviour Original Research Article
Pages 105-130
A. Lembarki, H. Razafinjanahary, H. Chermette, F. Rogemond

Auxiliary Field Representation of Fermion Kinetic Energy Density Functional Original Research Article
Pages 131-150
J.K. Percus

Using the Exact Kohn-Sham Exchange Energy Density Functional and Potential to Study Errors Introduced by Approximate Correlation Functionals Original Research Article
Pages 151-165
Leonard Kleinman, D.M. Bylander

Quantum Chemical Molecular Dynamics Original Research Article
Pages 167-187
Brett I. Dunlap, Robert W. Warren

A Quantum Monte Carlo Approach to the Adiabatic Connection Method Original Research Article
Pages 189-207
Maziar Nekovee, W.M.C. Foulkes, A.J. Williamson, G. Rajagopal, R.J. Needs

Full potential linearized-augmented-plane-wave calculations for 5d transition metals using the relativistic generalized gradient approximation Original Research Article
Pages 209-223
R.N. Schmid, E. Engel, R.M. Dreizler, P. Blaha, K. Schwarz

Interatomic Force Constants in Periodic Solids from Density Functional Perturbation Theory Original Research Article
Pages 225-239
Xavier Gonze

Recent Developments in the Electronic Structure of Metal Surfaces Original Research Article
Pages 241-271
Viraht Sahni, Alexander Solomatin

Density functional orbital reactivity indices. Fundamentals and applications Original Research Article
Pages 273-292
T. Mineva, N. Neshev, N. Russo, E. Sicilia, M. Toscano

Density Functional Calculations of Reaction Energetics: Application to Alkyl Azide Decomposition Original Research Article
Pages 293-302
Peter Politzer, Pat Lane

Density Functional Theory: A Source of Chemical Concepts and a Cost - Effective Methodology for Their Calculation Original Research Article
Pages 303-328
P. Geerlings, F. De Proft, W. Langenaeker

Pure and Mixed Pb Clusters of Interest for Liquid Ionic Alloys Original Research Article
Pages 329-348
L.M. Molina, M.J. Ldpez, A. Rubio, L.C. BalbAs, J.A. Alonso

Density Functional Theory in Catalysis: Activation and Reactivity of a Hydrocarbon Molecule on a Metallic Active site Original Research Article
Pages 349-367
Ewa Broctawik

Recent Developments in High-precision Computational Methods for Simple Atomic and Molecular Systems Original Research Article
Pages 369-387
Frank C. Sanders

Index
Pages 389-398