Exchange-correlation functional dependence of the O 1s excitation spectrum of water

We present a study of the sensitivity of the oxygen 1s excitation spectrum to the details of the local atomic structure of liquid water by comparing results from first principles simulations based on ab initio molecular dynamics runs with different exchange and correlation functionals. Even though the local atomic structure predicted by the different simulation runs differ amongst each other, a detailed analysis of the site-by-site calculated spectra always leads to the same correlations between spectral shape and local atomic structure.