Density Functional Theory introduction

During the last decade, density-functional theory (DFT)-based approaches [1, 2] have advanced to prominent first-principles quantum chemical methods. As computationally affordable tools apt to treat fairly extended systems at the correlated level, they are also of special interest for applications in medicinal chemistry (as demonstrated in the chapters by Rovira, Raber et al. and Cavalli et al. in this book). Several excellent text books [3-5] and reviews [6] are available as introduction to the basic theory and to the various flavors of its practical realization (in terms of different approximations for the exchange-correlation functional). The actual performance of these different approximations for diverse chemical [7] and biological systems [8] has been evaluated in a number of contributions. 

Introduction to Time-dependent Density-functional Theory (TDDFT)... 

Theoretical considerations leading to a density functional theory (DFT) formulation of the reaction field (RF) approach to solvent effects are discussed. The first model is based upon isolelectronic processes that take place at the nucleus of the host system. The energy variations are derived from the nuclear transition state (ZTS) model. The solvation energy is expressed in terms of the electrostatic potential at the nucleus of a pseudo atom having a fractional nuclear charge. This procedure avoids the introduction of arbitrary ionic radii in the calculation of insertion energy, since all integrations involved are performed over [O.ooJ The quality of the approximations made are discussed within the frame of the Kohn-Sham formulation of density functional theory. 

Libero J. Bartolotti and Ken Flurchick, An Introduction to Density Functional Theory. 

If the main limitations of HF theory are overcome by the introduction of electron correlation, those of density functional theory are expanded by the use of more accurate functionals. These functionals, that improve the uniform gas description of the LDA approach, are labeled as non-local or Generalize Gradient Approximation (GGA). 

The full-fledged introduction of local-scaling transformations into density functional theory took place in the works of Kryachko, Petkov and Stoitsov [28-30, 32, 34], and of Kryachko and Ludena [1, 20, 31, 33, 35-37],... 

Our aim with this book is to provide just what the title says an introduction to using density functional theory (DFT) calculations in a practical context. We do not assume that you have done these calculations before or that you even understand what they are. We do assume that you want to find out what is possible with these methods, either so you can perform calculations... 

Density Functional Theory A Practical Introduction. By David S. Sholl and Janice A. Steckel Copyright 2009 John Wiley Sons, Inc. 

Density functional theory a practical introduction / David S. Sholl and Jan Steckel. p. cm. 

Section 3 provides a brief introduction to the methods used in performing electronic structure calculations. Methods based on both wave functions and on density functional theory (DPT) are discussed. The assumptions that underlie each of these two different types of calculation are described, and a comparison between these methods is provided. 

Bartolotti LJ, Flurchick K. An introduction to density functional theory. In Lipkowitz KB, Boyd DB, eds. Reviews in Computational Chemistry. Vol. 7. New York VCH, 1995 187-216. 

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