Speaker
Prof.
Roberto Car
(Princeton University)
Description
Ab-initio molecular dynamics simulations of condensed water
phases depend critically on the adopted approximations of
electronic density functional theory. Accurate functionals
include van der Waals interactions and have reduced self-
interaction errors. In addition, quantum mechanical
delocalization of the nuclei cannot be ignored when
comparing ab-initio simulations and experiment. In this talk,
I will discuss the influence of all these effects on the
hydrogen bond network of clean water and the solvation
structures of the water ions and the hydroxyl radical. Finally,
I will comment on the nature of disorder in water and
amorphous ice structures, and how this reflects on the x-ray
absorption spectra.
