Simulating the ghost: quantum dynamics of the solvated electron.

ABSTRACT: The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of electronic structure theory to achieve predictive accuracy. The lack of a classical atomistic structural formula makes it exceedingly difficult to model the solvated electron using conventional empirical force fields, which describe the system in terms of interactions between point particles associated with atomic nuclei. Here we overcome this problem using a machine-learning model, that is sufficiently flexible to describe the effect of the excess electron on the structure of the surrounding water, without including the electron in the model explicitly. The resulting potential is not only able to reproduce the stable c

SUBMITTER: Lan J 

PROVIDER: S-EPMC7859219 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature