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J Chem Phys. 2014 Aug 14;141(6):064501. doi: 10.1063/1.4892400.

Dispersion corrected RPBE studies of liquid water.

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Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage, D-89069 Ulm, Germany.


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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