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

Published

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

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 May 24, 2024)

Issues

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Created January 3, 2012, Updated June 2, 2021