The Pawsey Supercomputing Centre


Computational x-ray absorption spectroscopy for materials science

By Daniel Bartels • June 19th, 2015

This project will use theoretical methods such as density functional theory to calculate the response of materials to soft x-rays. The goal is to generate computational spectra to compare with experimental spectra derived from x-ray absorption (NEXAFS) and photoemission (XPS) experiments carried out locally and at the Australian Synchrotron. Deep insight into the electronic andmore…