Q-Chem Webinar 52

Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy

Presented by Dr. Marta Lopez-Vidal on 2021-06-07

Marta graduated with a B.Sc. degree in Chemistry from the University of Barcelona in 2015. She received her M.Sc. degree with Prof. Trond Saue at the Université Toulouse III - Paul Sabatier in France and with Prof. Mauro Stener at the University of Trieste in Italy. In 2017 she joined the group of  Prof. Sonia Coriani at the Technical University of Denmark (DTU) in Kongens Lyngby, Denmark, where she carried out her Ph.D. research.  She is currently a postdoc with Prof. Peter Knowles at the Cardiff University in Cardiff, UK.

Abstract

X-ray techniques have been largely developed in the last few years due to their capacity to probe the electronic structure of molecules and materials. This development has led to the construction of modern synchrotrons and x-ray free electron laser (XFEL) facilities, which make it possible to perform experiments so sophisticated that they were barely imaginable a few years ago. As these experiments become more and more complex, so does their interpretation. In fact, the experimental spectra obtained nowadays at these installations are of little or no use without the corresponding theoretically calculated spectra that enable their interpretation. 

Therefore, the advances seen on the experimental side need to go together with advances on the theoretical side. It is thus paramount to develop new and accurate methods that can keep up with the experimental progress.

In this talk I will present the work I did during my PhD on the development of coupled-cluster methods, considered to be among the most accurate in quantum chemistry, to simulate X-ray spectroscopy. Among the various x-ray techniques, I will focus primarily on K-edge and L-edge near-edge x-ray absorption fine structure (NEXAFS) and x-ray photo-electron spectroscopy (XPS), as well as their time-resolved (TR) variants.