David Prendergast​, Adway Gupta
The MBXAS method was developed at the Molecular Foundry to more accurately include many-body physics in self-consistent field approaches to the simulation of X-ray spectroscopy. This workshop will provide the theoretical background for MBXAS approaches and the contexts in which they can provide key insights into the nature of core-excited states and how these contribute to spectral features that are not evident in single-particle approximations. Workshop attendees should expect to learn how to access the MBXAS software and how to apply it to study X-ray absorption of molecules and materials with guidance from the workshop organizers on how to begin calculations and watch for pitfalls. Feedback from participants will be encouraged and used to improve the method or its user-friendliness. Interesting applications are welcomed – bring your own system or measurement and learn how you might approach simulating its spectrum using MBXAS.