Automated Simulation of XANES Spectra & Applications to Li-ion Batteries

X-Ray Absorption Spectroscopy (XAS) techniques, such as X-Ray Absorption Near-Edge Spectroscopy (XANES), are frequently used in the analysis of novel materials. Such methods are highly valued for their ability to probe the local chemical environments of materials and elucidate their structure. The simulation of XAS spectra from first principles techniques such as Density Functional theory (DFT)[1] has a long history of development[1] and has been shown to very effectively aid efforts in experimental research by providing insight into the origins of spectral features[2]. Efforts have also been made more recently to automate the simulation of XAS spectra in order to generate databases of spectra[3], both for data-driven techniques such as machine learning (ML) prediction of spectra[4], and also to assist in making more complex research of novel materials easier to carry out.

In this colloquium I will give an overview of the implementation of XANES spectra calculation in Quantum Espresso (QE) with the XSpectra module. I will give an overview of how a flexible, modular workflow system has been built using the AiiDA workflow engine[5]. Finally, I will show examples of how it has been successfully applied to recent work on the analysis of Li-ion cathode materials.

Seminar realized in the framework of the funded project:
BIG-MAP- Battery Interface Genome - Materials Acceleration Platform- GA No. 957189.