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- W2093287704 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 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." @default.
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- W2093287704 date "2012-01-03" @default.
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- W2093287704 title "Theoretical optical and x-ray spectra of liquid and solid H<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>O" @default.
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- W2093287704 doi "https://doi.org/10.1103/physrevb.85.045101" @default.
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