NSLS-II   |   CFN   |   Brookhaven National Laboratory

Workshop 2: Computational X-ray Spectroscopy: Application to Experiments

Date: Monday, May 20, 2019

Organizer(s): Deyu Lu (CFN/BNL), Hubertus van Dam (CSI/BNL), Eli Stavitski (NSLS-II/BNL), Bruce Ravel (NIST)

Location: Center for Functional Nanomaterials (CFN) Bldg. 735


The rapid development of synchrotron beamline facilities at NSLS-II has enabled cutting-edge spectroscopic tools for materials characterization with high throughput, advanced instrumentation and high energy resolution. For NSLS-II and CFN users to fully take advantage of these experimental capabilities, it is essential to develop effective and robust theoretical models and computer software to interpret measured spectra and to provide insight into materials properties and chemical processes. In recent years, significant efforts have been made at BNL across different departments, and synergistic opportunities have emerged on first-principles simulations of X-ray spectroscopy in the areas of X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES), X-ray photoelectron spectroscopy (XPS), and resonant inelastic X-ray scattering (RIXS).

This workshop will bring key players in the X-ray spectroscopy field together to show how advanced computational methods can be used to interpret different X-ray spectra, and how these methods can be used to gain insight in material structure and properties. In addition, the hands on tutorial sessions offer participants the opportunity to gain practical experience with these methods to see how they can be applied to an experimental question. In particular, the workshop will provide the knowledge to NSLS-II and CFN users to apply these tools in their research.

The workshop will feature half-day of lectures on Monday and half-day tutorials on Tuesday on the use of the cutting-edge computational spectroscopy codes. We have received the agreement from CSI to provide the training accounts and necessary computational resources to support workshop participants for the tutorials.

Participants interested in the hands-on tutorial session of the workshop shall apply for BNL guest registration at https://www.bnl.gov/guv/gis.php, as early as possible in order to receive their computer accounts ahead of time. Guidance on responses to registration questions can be found here. Participants without BNL registration will not be able to participate in the tutorial session of the workshop.

Tutorials - Tuesday, May 21  Locations TBA
12:30 - 5:00 pm: John Vinson - Tutorial on OCEAN
12:30 - 5:00 pm: Yilin Wang - Tutorial on EDRIXS

StartsEndsList of Speakers
12:30 PM12:35 PM Welcome Remarks, Organizers
12:35 PM1:15 PM John Rehr, University of Washington
Overview and Recent Developments in the Theory of X-ray Spectroscopy
1:15 PM1:55 PM John Vinson, National Institute of Standards & Technology
Structure from Computational Spectroscopy: Matching Peaks and Missing Features
1:55 PM2:35 PM Christian Wolfgang Vorwerk, Humboldt Universit├Ąt zu Berlin
X-ray Absorption and Scattering Spectroscopy from All-electron Many-body Theory
2:35 PM3:15 PM Yufeng Liang, Lawrence Berkeley National Laboratory
Determinant Formalism of the Core-Hole Approach: A New Tool for Interpreting X-Ray Spectra from First-Principles
3:15 PM3:35 PM Coffee Break, (provided)
Group Photo
3:35 PM4:15 PM Serena DeBeer , Max Planck Institute
In Resonance with Theory and Experiment: Insights from Hard and Soft X-ray RIXS
4:15 PM4:55 PM Keith Gilmore, Brookhaven National Laboratory
Understanding Electronic and Vibrational Contributions to Resonant Inelastic X-ray Scattering
4:55 PM5:35 PM Yilin Wang, Brookhaven National Laboratory
EDRIXS: An Open Source Toolkit for Simulating Spectra of Resonant Inelastic X-ray Scattering for Strongly Correlated Materials