351. Theoretical optical and x-ray spectra of liquid and solid H20.
- Author
-
Vinson, J., Kas, J. J., Vila, F. D., Rehr, J. J., and Shirley, E. L.
- Subjects
- *
OPTICAL spectroscopy , *X-ray spectroscopy , *PERTURBATION theory , *MANY-body problem , *DENSITY functionals , *CHEMICAL structure , *BETHE-Salpeter equation , *ELECTRONIC excitation - 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, quasiparticle self-energy corrections, and a BSE treatment of particle-hole interactions. This 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. [ABSTRACT FROM AUTHOR]
- Published
- 2012
- Full Text
- View/download PDF