Density functionals: theory and applications. Proceedings of the 10th Chris Engelbrecht summer school in theoretical physics, Meerensee, near Cape Town, South Africa, January 19-29, 1997 (Q1378287)

The book comprises the proceedings of the 10th Chris Engelbrecht summer school in theoretical physics held at Meerensee near Cape Town, South Africa in 19--29, January 1997. Not all the material discussed at the school is included, but the volume covers selected topics in more depth and with extensive references. The book deals mainly with density functional theory (DFT) for electrons, including non-relativistic as well as relativistic approaches. There are six chapters in the book devoted to different aspects of the subject. The authors are leading experts in density functional theory. Walter Kohn, ``Fundamentals of Density Functional Theory''. The chapter is a clear and brief introduction into the basics of the theory written by its founder. The chapter includes a sketch of the elements of DFT and a list of the most important generalizations. John P. Perdew and Stefan Kurth, ``Density Functionals for Non-Relativistic Coulomb Systems''. The chapter presents an introduction to non-relativistic variant of DFT. It is written at the introductory level. First, the many-body wavefunction \(\Psi(\mathbf{r}_1, \mathbf{r}_2,\dots, \mathbf{r}_N)\) is briefly introduced and then replaced by the electron density \(n(\mathbf{r})\). Various terms of the total energy are defined as functionals of the electron density, and some formal properties of these functionals are discussed. The local spin density, as the most widely-used density functional, and generalized gradient approximation are then introduced and discussed. Matthias Ernzerhof, ``Hybrid Methods: Combining Density Functional and Wavefunction Theory''. The chapter describes the method of systematic construction of hybrid schemes. These methods give significant improvement in accuracy over local and gradient-corrected approximations to the exchange-correlation energy. It is shown in the article how the non-empirical hybrid schemes are constructed and how the second-order density-functional perturbation theory can be incorporated into the schemes. The article contains a review of the density-functional perturbation theory. The relation between the non-empirical and empirical hybrid methods is analyzed. Examples considered in the article are mainly from dissociation energies calculations. Richard M. Martin, ``Density Polarization Functional Theory''. The chapter is devoted to application of DFT to static and low frequency properties of dielectrics. The main idea is that ''in general, the state of the many-electron quantum system is a functional not only of the bulk density, but also of the macroscopic polarization''. This leads to changes in the ordinary Kohn-Sham equations in which the exchange-correlation energy is a functional only of the density to describe polarized dielectrics. The goal of the article is to construct a density-polarization functional theory that will provide a fundamental basis for the theory of dielectrics, which is formulated in terms of polarization and electric fields. Some consequences of this approach are considered. The article strongly references the earlier paper [\textit{R. M. Martin} and \textit{G. Ortiz}, Phys. Rev. B 56, 1124--1140 (1997)]. Kieron Burke and E. K. U. Gross, ``A Guided Tour of Time-Dependent Density Functional Theory''. The chapter can serve as an update of an earlier, more comprehensive, review of the density functional theory of time-dependent phenomena with emphasis on the comparison with the original static ground-state case. In the first part of the chapter, fundamental ideas are reviewed. Then several exact conditions satisfied by the time-dependent exchange-correlation potential are briefly treated. A special case of linear response to a weak external potential is developed: the time-dependent external potential is treated as a weak perturbation of the ground state, a non-zero frequency being the perturbation. Then recent suggestions for functional approximations, including both the local current approximation and the local-with-memory density approximation are discussed. The final part of the chapter contains reviews of applications of the theory in three situations: beyond linear response, linear response and excitation energies. Reiner M. Dreizler and Eberhard Engel,``Relativistic Density Functional Theory''. The chapter deals with the relativistic aspects of the density functional theory. A field theoretical formalism is used. For the case of Coulomb systems such a theory is quantum electrodynamics (QED). The chapter comprises discussions of foundations of the relativistic density functional theory and its relation to the non-relativistic theory, review of suitable approximations and applications of the theory to atomic systems.