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.
Part II: Functionals and their Problems. 6. Density functional theory, the exchange hole, and the molecular bond (M. Ernzerhof, K. Burke, J.P. Perdew). 7. Nonlocal weighted density approximation to exchange, correlation and kinetic energy in density functional theory (J.A. Alonso, N.A. Cordero). 8. Generalized gradient approximations to density functional theory: comparison with exact results (C. Filippi, X. Gonze, C.J. Umrigar). 9. On degeneracy, near-degenaracy and density functional theory (A. Savin). 10. A simple method of removing spin contamination from unrestricted Kohn-Sham density functional calculations. (A.A. Ovchinnikov, C.F. Bender, J.K. Labanowski).
Part III: Approaches and Methods. 11. Time-dependent density functional response theory of molecular systems: theory, computational methods, and functionals (M.E. Casida). 12. Advances in methodologies for linear-scaling density functional calculations (B.G. Johnson et al.). 13. A divide-and-conquer implementation of the linear combination of Gaussian-type orbitals density functional (LCGTO-DF) method (A. St-Amant, S. Koon Goh, R.T. Gallant). 14. The Douglas-Kroll-Hess approach to relativistic density functional theory; methodological aspects and applications to metal complexes and clusters (N. Rösch, M. Mayer, V.A. Nasluzov).
Part IV: Applications. 15. Adsorption complexes on oxides: density functional model cluster studies (K.M. Neyman, G. Pacchioni, N. Rösch). 16. Density functional theory as a tool in studying catalytic processes (E. Broclawik, R. Vetrivel, A. Miyamoto). 17. DFT study of nickel: towards the MD simulation of the nickel-waterinterface (P.B. Balbuena, J.M. Seminario). 18. Systematic model chemistries based on density functional theory: comparison with traditional models and with experiment (M.J. Frisch, G.W. Trucks, J.R. Cheeseman). 19. Computing transition state structures with density functional theory methods (B.S. Jursic). 20. Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance (M. Belcastro et al.). 21. Density functional theory concepts and techniques for studying molecular charge distributions and related properties. (P. Geerlings, F. De Proft, J.M.L. Martin). 22. Density functional calculations of heats and reaction (P. Politzer, J.M. Wiener, J.M. Seminario). Index.