Ab-initio calculations of Many-Body effects in liquids: the electronic excitations of water

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dc.creatorGarbuio, V.
dc.creatorCascella, M.
dc.creatorReining, L.
dc.creatorDel Sole, R.
dc.creatorPulci, O.
dc.date2006-04-28
dc.date.accessioned2026-07-07T07:08:38Z
dc.date.available2026-07-07T07:08:38Z
dc.descriptionWe present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate electronic and optical spectra, and the results are averaged over the different configurations. The optical absorption spectra with the inclusion of excitonic effects are calculated by solving the Bethe-Salpeter equation. These calculations are made possible by exploiting the insensitivity of screening effects to a particular configuration. The resulting spectra are strongly modified by many-body effects, both concerning peak energies and lineshapes, and are in good agreement with experiments.
dc.description5 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0604658
dc.identifierhttp://arxiv.org/abs/cond-mat/0604658
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/110778
dc.subjectOther Condensed Matter
dc.titleAb-initio calculations of Many-Body effects in liquids: the electronic excitations of water
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