Recent Developments and Applications of Modern Density Functional Theory

by Jorge M. Seminario (Editor)

Overview

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.

Product Details

ISBN-13:	9780080540399
Publisher:	Elsevier Science
Publication date:	11/18/1996
Series:	Theoretical and Computational Chemistry , #4
Sold by:	Barnes & Noble
Format:	eBook
Pages:	844
File size:	21 MB
Note:	This product may take a few minutes to download.

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).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.

Editorial Reviews

Describing the present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, this volume provides 22 chapters, divided into four sections. The first section includes treatment of elementary concepts in density functional theory as well as such matters as inhomogenous electron gas and density functional theory in the classical domain. Part Two addresses functionals and their problems, including generalized gradient approximations to density functional theory and a simple method of removing spin contamination from unrestricted Kohn- Sham density functional calculations. The third section, addressing approaches and methods, deals with time-dependent density functional response theory of molecular systems; advances in methodologies for linear-scaling density functional calculations; and the Douglas-Kroll-Hess approach to relativistic density functional theory. The final section discusses a wide range of applications including adsorption complexes on oxides; density functional theory as a tool in studying catalytic processes; and density functional calculations of heats and reaction. Annotation c. by Book News, Inc., Portland, Or.

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