Appendix J Update

Introduction to Surface and Thin Film Processes

John A. Venables

Cambridge University Press (2000)

Supplementary notes by John A. Venables

© Arizona Board of Regents for Arizona State University and John A. Venables

Appendix J update: An outline of local density functional methods

There are hundreds, if not thousands, of articles on density functional theory and related methods. It follows that those articles quoted in the text and in this appendix form only a small selection of possible references. I note here a few books and review articles which may helpfully be added to the list of those quoted in the text. A thoughtful introduction to DFT, aimed at a wider teaching audience, shows that more that more than a thousand articles per year had density functional theory as keywords by 1995, with the number still rising exponentially (Argaman & Makov, 2000).

Many of these articles are saying similar things; one should therefore not feel that one must read them all. Nonetheless, each individual expert has a slightly different emphasis, which can be illuminating. There is, of course, a huge difference between reading such articles in order to get a rough feel for the language used, and reading them in order to repeat and/or build on the calculations themselves. I am much more concerned with the former aim. I think it is fair to say that no-one should attempt the latter without ongoing personal contact with an expert; or, perhaps, I should merely note that you have been warned!

There is an interesting book by Thijssen (1999): Computational Physics, which contains details of the Hartree-Fock method in chapter 4, DFT in chapter 5, and applications to solids in chapter 6. There are many worked examples, and a related website, from which programs can be downloaded.

Edward Hernández and I found it useful to refer to some problems in this book in our QMMS course, given at Sussex in the Autumn/Fall of 1999. Edward himself has a share in a useful review article (Goringe et al., 1997). Another review has appeared (Chelikowsky, 2000), this time with the buzz-word nanostructures in the title. This article does a good job of informing the reader about computational strategies, and the tradeoffs needed in the various approaches.

New references for Appendix J
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Latest version 28 August 2001.