A half-day, hands-on course on Charge Transfer Multiplet Calculations for X-Ray Absorption Spectroscopy (CTMX4XAS), a semi-empirical program that includes important interactions for the calculation of L-edge spectra, will be held from 1-5 pm on Thursday, December 2 in the Large Conference Room of Bldg 703. The instructors will be the authors of the program, Professor Frank de Groot from Utrecht University, the Netherlands and Eli Stavitski from NSLS.
Transition metal L2,3 edges cannot be calculated with one-electron codes such as WIEN2K, FEFF, or other DFT-based codes. The reason for this discrepancy is not that the density of states is calculated wrongly, but rather that one does not observe the density of states in the 2p x-ray absorption process. The main reason for the deviation from the density of states is the strong overlap of the core wave function with the valence wave functions.
CTM4XAS is a new, user-friendly program interface that takes care of the performance of charge transfer multiplet calculations. It includes (1) the core and valence spin-orbit coupling, (2) the core-valence two-electron integrals (multiplet effects), and (3) the effects of strong correlations within the charge transfer model.
The program can also be used for other XAS spectra, x-ray photoelectron spectroscopy, x-ray emission spectroscopy, Auger, resonant photoemission and resonant inelastic x-ray scattering spectra.
Participants will learn more about CTM4XAS and how it can benefit their research. Frank de Groot will give an introduction to the theory behind the calculations and Eli Stavitski will give an introduction to the CTM4XAS program. Together they will demonstrate the program's features, and give attendees the opportunity to analyze their own data.
The course is free to participants, but space is limited and advanced registration is required by November 19, 2010.