Theoretically calculated XANES spectra, as well as other core-level spectra (XES, XPS etc.) are essential for correctly interpreting the experimentally measured spectra. The workshop aims at encouraging spectroscopy users, especially of the XAS/XES methods, to apply ab initio codes, which are mostly freely available, to complement their experimental data analysis with theory. Short introductory lectures will cover methodologies of the codes FEFF and CTM4XAS/QUANTY, to outline the advantages of each type of code for each type of measurement and chemistry. The two parallel sessions will cover demonstrations, best-practices guides and hands-on exercises in the two codes. The target audience are experimentalists who wish to get started with theoretical simulations.
Organizers/Speakers:
Alexey Boubnov, Karlsruhe Institute of Technology (KIT)
Fernando D. Vila, U Washington
Joshua J. Kas, U Washington
Frank M.F. de Groot, Utrecht U
Hebatalla Elnaggar, Sorbonne U/Utrecht U
NOTE ADVANCE PREPARATIONS: Due to a very tight time schedule, and no possibility of software installation troubleshooting during the workshop, we require participants to install and test the software packages (for their corresponding parallel session) in advance. Instructions will be sent out shortly after registration for the workshop, and troubleshooting sessions will be organized.
Additionally, we require that participants watch the following introductory lectures on fundamentals of XANES spectroscopy (Videos 1 and 2 are required; Videos 3 and 4 are highly recommended):
- Transition metal K edge spectral shapes (de Groot): https://www.youtube.com/watch?v=t3aGYxAJgvE
- Theory and Interpretation of X-ray Spectra (Rehr): https://www.youtube.com/watch?v=SuHqDhGwnGk
- Highly Recommended: XANES Theory – FEFF (Kas): https://www.youtube.com/watch?v=8B4EK063oO8
- Highly Recommended: XANES FEFF Demo (Vila): https://www.youtube.com/watch?v=ivWYh3N4tsI
Lectures: Applications of ab initio XANES/multiplet/XES calculations (Boubnov)
8:00 - 8:30 AM Methodologies of the FEFF code (Kas)
8:30 - 9:00 AM Methodologies of the CTM4XAS/QUANTY code for XAS and multiplet calculations (de Groot)
9:00 - 9:30 AM Break
Meeting Link:
https://kit-lecture.zoom.us/j/61512888979?pwd=c2hrblgzc2hXckg3czZNLzRwTm9QQT09
Meeting ID: 615 1288 8979
Passcode: 092126
Parallel Session 1 (Vila):
9:30 - 10:00 AM Demo: typical XANES calculation using FEFF
10:00 - 12:00 AM Hands-on: setting up and running a calculation in FEFF, analyzing the output
Download and installation of FEFF10 (JFEFF) for Parallel Session 1: Users need to register and obtain a download password, so the developers can track users. Please refer to this page for information: https://times-software.github.io/feff10/
Parallel Session 2 (de Groot/Elnaggar):
9:30 - 10:00 AM Demo: typical multiplet/XANES calculation using CTM4XAS/QUANTY
10:00 - 12:00 AM Hands-on: setting up and running a calculation in CTM4XAS/QUANTY, analyzing the output
Download and installation of CRISPY/QUANTY for Parallel Session 2: Download CRISPY and QUANTY (QUANTY requires registration prior to download): https://www.quanty.org/crispy/start
If you are new to multiplet theory, a good paper to start reading is: L2,3 x-ray absorption edges of 3d0 compounds (https://anorg.chem.uu.nl/CTM4XAS/Papers/Ffdg90a.pdf)
Troubleshooting session for installation of JFEFF and CRISPY/QUANTY:
The troubleshooting session has already taken place; in case of questions, please contact Alexey Boubnov. alexey.boubnov@kit.edu