David Prendergast, Adway Gupta, Fabrice Roncoroni
Core-level spectroscopies provide local, element- and orbital-specific electronic structure information in a wide array of contexts, but particularly where one cannot rely of crystallinity to interrogate materials systems. The direct conversion of measured spectra into details on local atomic and electronic structure can be challenging and is often aided by first-principles simulations. At the same time, core-level spectra provide much-needed validation of the accuracy of various electronic structure methods. This workshop brings together experts in the prediction and interpretation of core-level spectroscopies (interrogated by X-rays, electrons, or other means) with the goal of sharing recent advances in the field, across a broad range of chemical and materials contexts.
Friday, August 21
Symposium Location: Amador Room
Symposium Schedule:
Zoom Link
1:25 – 1:30 pm
Introduction and Opening remarks
David Prendergast, Lawrence Berkeley National Laboratory
1:30 – 2:00 pm
Recent Advances in the Bethe-Salpeter Equation Code OCEAN
John Vinson, National Institute of Standards and Technology (NIST)
2:00 – 2:25 pm
Computational X-ray Photoelectron Spectroscopy (XPS): Theory, Practice, and AI Agent
Jin Qian, Lawrence Berkeley National Laboratory
2:25 – 2:50 pm
RIXS of Nickelates using Exact Diagonalization Techniques
Emily Been, Lawrence Berkeley National Laboratory
2:55 – 3:20 pm
PM refreshment break
3:20 – 3:50 pm
Recent Advances in Many-Body X-ray Absorption Spectroscopy
David Prendergast, Lawrence Berkeley National Laboratory
3:50 – 4:15 pm
Linking Structure, Electronic Structure, and XANES in Polyintercalated Mo6S8
Adway Gupta, Lawrence Berkeley National Laboratory
4:15 – 4:40 pm
Transient non-Aufbau electronic structure following core excitation from real-time TDDFT
Kevin Moseni, Lawrence Berkeley National Laboratory
4:40 – 4:50 pm
Closing remarks
David Prendergast, Lawrence Berkeley National Laboratory