Vladimir Rybkin and co-workers report in this paper the first MD simulation of the bulk hydrated electron based on correlated wave functions.
This is the first dynamics simulation of a complex chemical species, the hydrated electron, in the condensed phase at the correlated wave function level of theory, providing evidence of the potential of the employed methods. Those have been developed at UZH and ETH and implemented in the CP2K program. The structure of the hydrated electron has caused a controversies for decades. Our simulation confirmed the rapid formation of a stable regular cavity, whereas no signs of non-cavity structures anticipated in some previous works have been observed and provided new insights into the bonding in the solvation shell.