On Saturday 29 July 2006 17:24, you wrote:
4) The formalism underlying GNXAS is very elegant and reading the original papers is great. I suggest it is highly worth the effort.
This is true. They are indeed very interesting papers. The physics or physical chemistry students reading this list would be well advised to seek them out. I would also put in a plug for the PRB from 1990 by Rehr and Albers about the fast separable formalism for computing the photoelectron propagator. That paper was my constant companion for about a year in grad school and is really quite lovely.
5) Regarding ease of use: is XAS amenable to a "black box" approach? Despite the fact that this clashes with what many of us teach to physics students, it might be very useful e.g. in the field of bioXAS. But can this be done? Or is the underlying physics too complex?
Ah! The "black box" discussion. That's a fun way to waste lots of time. ;-) The physics has its complicated parts, but I suspect that we have a sufficient understanding of the problems. There are many applications where a black box is reasonable to consider and probably would even work pretty well. At the recent XAFS conference, the group from Manchester, UK presented a high-throughput scheme that involves automate processing of larfge quantities of data. They seem to get good results with minimal human intervention. And Harald Funke gave a really neat talk about Feff-based wavelets that could be a very useful approach to a first-shell black-box. There will always be a large part of exafs analysis that falls well outside the scope the black box. The sorts of crazy fits published by some of the frequent contributors to this list (I am thinking specifically of Scott Calvin and Shelly Kelly) will always defy automation. Well, that was my US$0.02 worth... B -- Bruce Ravel ---------------------------------------------- bravel@anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/