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

Article

关键词: HYDROGEN-BOND NETWORK;    CORE-HOLE;    WATER;    REARRANGEMENTS;    ENERGETICS;   

DOI  :  10.1103/PhysRevB.85.045101

来源: SCIE

【 摘 要 】

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.

【 授权许可】

Free