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| RECENT DEVELOPMENTS AND APPLICATIONS OF MODERN DENSITY FUNCTIONAL THEORY, 4
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Edited By
Jorge Seminario, Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA
Included in series
Theoretical and Computational Chemistry, 4
Description
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.
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).
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.
| Bibliographic details |
Hardbound, 0 pages, publication date: NOV-1996
ISBN-13: 978-0-444-82404-2
ISBN-10: 0-444-82404-9
Imprint: ELSEVIER
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Last update: 4 Sep 2009
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