Theoretical optical and x-ray spectra of liquid and solid H2O
Eric L. Shirley, Joshua J. Kas, J. T. Vinson, Fernando D. Vila, John J. Rehr
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 on 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.
, Kas, J.
, Vinson, J.
, Vila, F.
and Rehr, J.
Theoretical optical and x-ray spectra of liquid and solid H2O, Physical Review B, [online], https://doi.org/10.1103/PhysRevB.85.045101
(Accessed December 6, 2023)