Theoretical optical and x-ray spectra of model structures of water and ice are calculated using a many-body perturbation theory, Bethe-Salpeter equation (BSE) approach implemented in the valence- and core-excitation codes AI2NBSE and OCEAN. These codes use ab initio density functional theory wave functions from a plane-wave, pseudopotential code, quasi-particle self energy corrections, and a BSE treatment of particle-hole interactions. The approach improves upon independent-particle methods through the inclusion of a complex, energy-dependent self energy and screened particle-hole interactions to account for inelastic losses and excitonic effects. These many-body effects are found to be crucial for quantitative calculations of ice and water spectra.
@article{arxiv.1110.3778,
title = {Theoretical optical and x-ray spectra of liquid and solid H_2O},
author = {J. Vinson and J. Kas and F. Vila and J. J. Rehr and E. L. Shirley},
journal= {arXiv preprint arXiv:1110.3778},
year = {2015}
}