ArticleJournal of chemical theory and computation2026
GW Approximation Coupled with Classical Fluctuating Charges and Dipoles.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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6 authors.
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Abstract
We propose a novel multiscale QM/classical methodology based on the GW approximation combined with the fluctuating charges (FQ) and fluctuating charges and dipoles (FQFμ) force fields. The GW approximation is exploited to capture electron correlation effects, while FQ or FQFμ is used to model the mutual polarization effects between the quantum GW system and its surrounding environment in a multiscale fashion. The model is validated through test calculations of ionization potentials of aqueous phenol and applied to the Green Fluorescent Protein (GFP) chromophore (4-hydroxybenzylidene-1,2-dimethylimidazolinone─p-HDBI) in aqueous solution.
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