Abstract
The structure of liquid water has been addressed by ab initio molecular dynamics simulations based on density functional theory. Exchange-correlation effects have been described by the popular PBE and RPBE functionals within the generalized gradient approximation as these functionals also yield satisfactory results for metals which is important to model electrochemical interfaces from first principles. In addition, dispersive interactions are included by using dispersion-corrected schemes. It turns out that the dispersion-corrected RPBE functional reproduces liquid water properties quite well in contrast to the PBE functional. This is caused by the replacement of the over-estimated directional hydrogen-bonding in the PBE functional by non-directional dispersive interactions.
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