Advanced XAS Data Analysis and Modeling Virtual Workshop 2020  was conducted in four half-day remote sessions, hosted over WebEX, on November 10, 13, 20, and 24.

Update: Links to the workshop materials will be added in December 2020.

Registration is closed, but you can submit your information using this form if you are interested in future events. We will notify you when they are.

Thanks for your interest!

Agenda

Session 1 - Automated XAS data analysis in Python / Larch

Tuesday, November 10, 8 am to 1 pm (UTC-6, Saskatchewan Time).

Presenter: Dr. Matthew Newville, APS, Argonne National Laboratory, Chicago, IL

• A word from Organizers, by Roman Chernikov (CLS)
• Fundamentals of EXAFS
• XAS data processing stages
• Modeling EXAFS in FEFF
• Larch – GUI, scripting, plugins

Requirements: Some experience in scripting with python is highly recommended. Participants are welcome to take a brief look at the larch package before the start of the workshop and have it installed but will get the installation instructions as a part of the course.

Session 2 - FEFF: Advanced applications

Friday, November 13, 8 am to 1 pm (UTC-6, Saskatchewan Time).

Presenters: Dr. Fernando Vila, Dr. Joshua Kas, University of Washington, Seattle, WA

• From theory to experiment. How it works on HXMA, by Ning Chen (CLS)
• FEFF basics – theory, workflow
• Potentials, paths, DOS and Multiple Scattering
• Calculating XANES in FEFF
• What’s new - FEFF9 and JFEFF
• Advanced topics: parallelization, cloud computing, other techniques (XES, Elastic scattering)

Participants are welcome to take a look at the FEFF documentation before the start of the workshop.

Session 3 - Ab initio XANES calculation with FDMNES

Friday, November 20, 8 am to 1 pm (UTC-6, Saskatchewan Time).

Presenter: Dr. Yves Joly, CNRS, Grenoble, France.

• How X-rays interact with matter – theoretical overview.
• X-Ray Absorption Near-Edge Structure calculation with FDMNES and experimental data fitting
• Other spectroscopies – XES, Resonant Diffraction. EXAFS with FDMX.

Participants are welcome to take a glance at the FDMNES package before the start of the workshop.

Software is available for download. 

Session 4 - AI and Machine Learning in EXAFS analysis

Tuesday, November 24, 8 am to 1 pm (UTC-6, Saskatchewan Time).

Presenters:  Dr. Janis Timoshenko, Fritz-Haber Institut, Berlin, Germany

Dr. Jeff Terry, Illinois Tech, Chicago, IL

• EVaX - Reverse Monte Carlo and Evolutionary Algorithm in EXAFS modeling (Janis Timoshenko)
• Neural Networks for EXAFS Data Characterization (Janis Timoshenko)
• Analysis of Synchrotron EXAFS Data using Artificial Intelligence (Jeff Terry)

Participants are welcome to take a glance at the EvAX package before the start of the workshop, software is available for download. Linux version will be provided by organizers, the installation procedure will be covered at the workshop.

If you need more information

Feel free to contact the organizing committee:

• Roman Chernikov: Program Coordinator
• Emilio Heredia: Technical Coordinator
• Mohsen Shakouri: Technical Support