Some simple facts about water: CPMD simulation

Abstract

The correct treatment of water and in particular liquid water is of central importance for the success of a quantum chemical method. The present study asks the question in how far the Car-Parrinello molecular dynamics method using the Becke-Lee-Yang-Parr functional is able to model liquid water. This question was asked before, but some recent publications contradict earlier work. The answer obtained in the present study supports a very conservative picture.

GRAPHICAL ABSTRACT

Keywords:

• Water
• density functional theory
• classical motion of nuclei

Disclosure statement

No potential conflict of interest was reported by the author(s).