Quantum simulation of hydrated electrons

Abstract

A very short review is given of the methods and models applied in the numerical simulation of hydrated electrons. The results for the energetics, the diffusion and the transient dynamics are compared with experimental data. While there is good qualitative agreement, the quantitative discrepancies are still serious. One of the several effects, which are treated only in an approximate way in most calculations, is considered more closely, namely the coupling to the collective induced polarization of the solvent. The author presents new results for the structure and energy, indicating that a self-consistent treatment of electronic polarization is important but is not likely to resolve the discrepancy with experiment.