Theoretical optical and x-ray spectra of liquid and solid H2O

Published

January 3, 2012

Author(s)

Eric L. Shirley, Joshua J. Kas, J. T. Vinson, Fernando D. Vila, John J. Rehr

Abstract

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.

Citation

Physical Review B

Volume

85

Issue

4

Pub Type

Journals

Download Paper

https://doi.org/10.1103/PhysRevB.85.045101

Keywords

Bethe-Salpeter, ice, optical spectra, water

Citation

Shirley, E. , Kas, J. , Vinson, J. , Vila, F. and Rehr, J. (2012), Theoretical optical and x-ray spectra of liquid and solid H2O, Physical Review B, [online], https://doi.org/10.1103/PhysRevB.85.045101 (Accessed October 14, 2025)