The electronic structure of liquid water within density-functional theory.

  title={The electronic structure of liquid water within density-functional theory.},
  author={David Prendergast and Jeffrey C. Grossman and Giulia Galli},
  journal={The Journal of chemical physics},
  volume={123 1},
In the last decade, computational studies of liquid water have mostly concentrated on ground-state properties. However, recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and x-ray spectra requires accurate theoretical models of excited electronic states, not only of the ground state. To this end, we investigate the electronic properties of water at ambient conditions using ab initio density-functional theory within the… 
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