13 October 2014 to 7 November 2014
Nordita, Stockholm
Europe/Stockholm timezone

Ab-Initio Liquid Water

24 Oct 2014, 11:30
1h
FB52 (Nordita, Stockholm)

FB52

Nordita, Stockholm

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.

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