Recent Developments and Applications of Modern Density Functional Theory

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