Recent Developments and Applications of

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.

Basics
Elementary concepts in density functional theory
Explicit density functionals for the energy by means of pade approximants to localscaling transformations
Inhomogenous electron gas: transcending semiclassical ThomasFermiDirac method
An introduction to highprecision computational methods for simple atomic and molecular systems
Density functional theory in the classical domain
Functionals and their Problems
Density functional theory, the exchange hole, and the molecular bond
Nonlocal weighted density approximation to exchange, correlation and kinetic energy in density functional theory
Generalized gradient approximations to density functional theory: comparison with exact results
On degeneracy, neardegenaracy and density functional theory
A simple method of removing spin contamination from unrestricted Kohn-Sham density functional calculations
Approaches and Methods
Timedependent density functional response theory of molecular systems: theory, computational methods, and functionals
Advances in methodologies for linearscaling density functional calculations
A divideandconquer implementation of the linear combination of Gaussiantype orbitals density functional (LCGTO-DF) method
The DouglasKrollHess approach to relativistic density functional theory methodological aspects and applications to metal complexes and clusters
Applications
Adsorption complexes on oxides: density functional model cluster studies
Density functional theory as a tool in studying catalytic processes
DFT study of nickel: towards the MD simulation of the nickelwaterinterface
Systematic model chemistries based on density functional theory: comparison with traditional models and with experiment
Computing transition state structures with density functional theory methods
Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance
Density functional theory concepts and techniques for studying molecular charge distributions and related properties
Density functional calculations of heats and reaction
Index
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Recent Developments and Applications of Modern Density Functional Theory

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Table of Contents

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