The Advanced Photon Source
a U.S. Department of Energy Office of Science User Facility

Computational Science and Artificial Intelligence (CAI)

About the Computational X-ray Science group

The Computational Science and Artificial Intelligence group enables computational science at XSD beamlines through collaborative work with APS beamline scientists, mathematicians, computer scientists, software engineers and scientific domain experts on scientific computing throughout the APS and other Argonne divisions. CAI activities include:

  • Development of theory, mathematical models, algorithms and software for understanding complex phenomena from measurement data
  • Coordination with the APS and other light sources on present & future computational needs and directions
  • Outreach to improve computational knowledge within the light source community and to encourage utilization of computational facilities within the DOE complex
Core competencies within the group include:
  • Large-scale inverse problems in X-ray imaging and microscopy
  • Theory in support of x-ray spectroscopies, including study of magnetism and strongly correlated systems and systems away from equilibrium
  • Analysis methods for structural characterization by x-ray and neutron using powder and single-crystal diffraction
  • Applied mathematics and leadership-scale high-performance computing
The Theory section of CAI was established in 2004 as a joint program between the Department of Physics at Northern Illinois University and the APS and collaborates with experimental groups at several beam lines in the areas on X-ray spectroscopy, including X-ray Absorption and X-ray Magnetic Dichroism, Inelastic X-ray Scattering.
The group develops advanced algorithms for data analysis in support of XSD beamlines, see the CAI Science Page and the List of Projects page. CAI has developed a number of advanced scientific software tools, many of which are co-supported with the SDM group.