Density-functional theory overview

Parr B 2000 webpage http //net.chem.unc.edu/facultv/rap/cfrap01. html Professor Parr was among the first to push the density functional theory of Hohenberg and Kohn to bring it into the mainstream of electronic structure theory. For a good overview, see the book ... 

Ab initio molecular orbital theory is concerned with predicting the properties of atomic and molecular systems. It is based upon the fundamental laws of quantum mechanics and uses a variety of mathematical transformation and approximation techniques to solve the fundamental equations. This appendix provides an introductory overview of the theory underlying ab initio electronic structure methods. The final section provides a similar overview of the theory underlying Density Functional Theory methods. 

We conclude this chapter with an overview of how modem density functional theory deals with electronic excitation energies. From the very beginning, electronically excited states... 

The general theory of the quantum mechanical treatment of magnetic properties is far beyond the scope of this book. For details of the fundamental theory as well as on many technical aspects regarding the calculation of NMR parameters in the context of various quantum chemical techniques we refer the interested reader to the clear and competent discussion in the recent review by Helgaker, Jaszunski, and Ruud, 1999. These authors focus mainly on the Hartree-Fock and related correlated methods but briefly touch also on density functional theory. A more introductory exposition of the general aspects can be found in standard text books such as McWeeny, 1992, or Atkins and Friedman, 1997. As mentioned above we will in the following provide just a very general overview of this... 

The identification of unknown chemical compounds isolated in inert gas matrices is nowadays facilitated by comparison of the measured IR spectra with those computed at reliable levels of ab initio or density functional theory (DFT). Furthermore, the observed reactivity of matrix isolated species can in some instances be explained with the help of computed reaction energies and barriers for intramolecular rearrangements. Hence, electronic structure methods developed into a useful tool for the matrix isolation community. In this chapter, we will give an overview of the various theoretical methods and their limitations when employed in carbene chemistry. For a more detailed qualitative description of the merits and drawbacks of commonly used electronic structure methods, especially for open-shell systems, the reader is referred to the introductory guide of Bally and Borden.29... 

This review has provided an overview of the studies of pericyclic reaction transition states using density functional theory methods up to the middle of 1995. Since the parent systems for most of the pericyclic reaction classes have been studied, a first assessment of DFT methods for the calculation of pericyclic transition structures can be made. 

The second chapter by Wesolowski presents a general overview of the recent developments in Density Functional Theory (DFT), which currently constitutes the most popular tool for modeling molecular materials. Particular emphasis has been... 

This presentation is structured in the following way. The first section outlines the procedure for the quantum mechanics and classical mechanics approach. The following two sections contain an overview of how to establish a density functional theory and molecular mechanics method along with the theoretical background for... 

This paper gives a short overview of density functional calculations mainly based on the DV-Xa approach organized as follows. A short overview of Density Functional Theory, DFT, and Kohn-Sham equations is given in section II followed by a summary of different ways of solution of the Kohn-Sham equations in Sec. III. Comparisons of results from some old and some up-to-date density functional electronic structure calculations made by our group to show applications to clusters, surfaces, adsorbates on surfaces and Ceo are given in Sec. IV. Conclusions and outlook are summarized in Sec. V. 

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