Digging into the Exchange-Correlation Energy: The Exchange-Correlation Hole
In this chapter, I summarize much of what is known about the exchange-correlation hole in density functional theory. The aim of this summary is to introduce the non-expert to key concepts in electronic density functional theory. For a much broader introduction, see the book by Parr and Yang . For more detail, see the book by Dreizler and Gross , and other chapters in the current volume. Most of the references in this chapter are either classic papers in which a fundamental result has been established (and so are well worth reading), or are references to illustrative figures in my own work. I conclude with some simple exercises. Solutions are provided to the odd-numbered problems, while true experts will make short work of the even-numbered ones.
Unable to display preview. Download preview PDF.
- 1.R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford, New York, 1989).Google Scholar
- 7.M. Levy, Int. J. Quantum Chem. S23, 617 (1989).Google Scholar
- 12.D. Vanderbilt and D.C. Langreth, unpublished.Google Scholar
- 15.M. Ernzerhof, J.P. Perdew, and K. Burke, in Density Functional Theory, edited by R. Nalewajski (Springer, Berlin, 1996).Google Scholar
- 20.K. Burke, J. P. Perdew, and M. Levy, in Modern Density Functional Theory: A Tool for Chemistry, Springer-Verlag, Berlin edited by J. M. Seminario and P. Politzer (Elsevier, Amsterdam, 1995).Google Scholar
- 26.J.P. Perdew, in Electronic Structure of Solids’ 91, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991), page 11.Google Scholar
- 31.M. Ernzerhof, K. Burke, and J.P. Perdew, in Recent developments and applications in density functional theory,11 edited by J.M. Seminario (Elsevier, Amsterdam, 1996).Google Scholar