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

Part I: Basics. 1. Elementary concepts in density functional theory. (M. Levy). 2. Explicit density functionals for the energy by means of padé approximants to local–scaling transformations. (E.V. Ludeña, R. Lopéz–Boada, R. Pino). 3. Inhomogenous electron gas: transcending semiclassical Thomas–Fermi–Dirac method (N.M. March). 4. An introduction to high–precision computational methods for simple atomic and molecular systems (F.C. Sanders). 5. Density functional theory in the classical domain (J.K. Percus).
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).


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© 1996
Elsevier Science
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About the editor

Jorge Seminario

Affiliations and Expertise

Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA