Recent Developments and Applications of Modern Density Functional Theory

✍ Scribed by J.M. Seminario (Eds.)

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Leaves: 863
• Series: Theoretical and Computational Chemistry 4
• Edition: 1
• Category: Library

✦ Synopsis

The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.

The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.

✦ Table of Contents

Content:
Preface to density functional theory
Pages v-x
Jorge M. Seminario

Elementary concepts in density functional theory Original Research Article
Pages 3-24
Mel Levy

Explicit density functionals for the energy by means of padé approximants to local-scaling transformations Original Research Article
Pages 25-65
Eduardo V. Ludeña, Roberto López-Boada, Ramiro Pino

Inhomogeneous electron gas: Transcending semiclassical Thomas-Fermi-Dirac method Original Research Article
Pages 67-97
N.H. March

An introduction to high-precision computational methods for simple atomic and molecular systems Original Research Article
Pages 99-150
Frank C. Sanders

Density functional theory in the classical domain Original Research Article
Pages 151-203
J.K. Percus

Density functional theory, the exchange hole, and the molecular bond Original Research Article
Pages 207-238
Matthias Ernzerhof, Kieron Burke, John P. Perdew

Nonlocal weighted density approximation to exchange, correlation and kinetic energy in density functional theory Original Research Article
Pages 239-294
J.A. Alonso, N.A. Cordero

Generalized gradient approximations to density functional theory: Comparison with exact results Original Research Article
Pages 295-326
Claudia Filippi, Xavier Gonze, C.J. Umrigar

On degeneracy, near-degeneracy and density functional theory Original Research Article
Pages 327-357
A. Savin

A simple method of removing spin contamination from unrestricted kohn-sham density functional calculations Original Research Article
Pages 359-388
Alexander A. Ovchinnikov, Charles F. Bender, Jan K. Ŀabanowski

Time-dependent density functional response theory of molecular systems: Theory, computational methods, and functionals Original Research Article
Pages 391-439
Mark E. Casida

Advances in methodologies for linear-scaling density functional calculations Original Research Article
Pages 441-463
Benny G. Johnson, Christopher A. White, Qiming Zhang, Bin Chen, Richard L. Graham, Peter M.W. Gill, Martin Head-Gordon

A divide-and-conquer implementation of the linear combination of gaussian-type orbitals density functional (LCGTO-DF) method Original Research Article
Pages 465-495
Alain St-Amant, Sor Koon Goh, Roger T. Gallant

The douglas-kroll-hess approach to relativistic density functional theory: Methodological aspects and applications to metal complexes and clusters Original Research Article
Pages 497-566
N. Rösch, S. Krüger, M. Mayer, V.A. Nasluzov

Adsorption complexes on oxides: Density functional model cluster studies Original Research Article
Pages 569-619
K.M. Neyman, G. Pacchioni, N. Rösch

Density functional theory as a tool in studying catalytic processes Original Research Article
Pages 621-647
Ewa Broclawik, Rajappan Vetrivel, Akira Miyamoto

DFT study of nickel: Towards the MD simulation of the nickel-water interface Original Research Article
Pages 649-677
Perla B. Balbuena, Jorge M. Seminario

Systematic model chemistries based on density functional theory: Comparison with traditional models and with experiment Original Research Article
Pages 679-707
Michael J. Frisch, Gary W. Trucks, James R. Cheeseman

Computing transition state structures with density functional theory methods Original Research Article
Pages 709-741
Branko S. Jursic

Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance Original Research Article
Pages 743-772
Marcella Belcastro, Tiziana Marino, Tzonka Mineva, Nino Russo, Emilia Sicilia, Marirosa Toscano

Density-functional theory concepts and techniques for studying molecular charge distributions and related properties Original Research Article
Pages 773-809
Paul Geerlings, Frank De Proft, Jan M.L. Martin

Density functional calculations of heats of reaction Original Research Article
Pages 811-824
Peter Politzer, John J.M. Wiener, Jorge M. Seminario

Index
Pages 825-838