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research article

Importance of weak interactions in liquid water

Lin, I.C.  
•
Seitsonen, A.P.
•
Coutinho-Neto, M.
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2009
The Journal of Physical Chemistry B

We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description of van der Waals interactions in DFT-GGA leads to a softening of liquid water's structure with higher mobility. The results obtained with dispersion-corrected atom-centered potentials are especially encouraging. In particular, the radial distribution functions are in better agreement with experiment, and the self-diffusion coefficient increases by more than three-fold compared with the one predicted by the BLYP functional. This work demonstrates that van der Waals interactions are essential in fine-tuning both structural and dynamical properties of liquid water.

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Type
research article
DOI
10.1021/jp806376e
Web of Science ID

WOS:000262665500036

Author(s)
Lin, I.C.  
Seitsonen, A.P.
Coutinho-Neto, M.
Tavernelli, I.  
Rothlisberger, U.  
Date Issued

2009

Published in
The Journal of Physical Chemistry B
Volume

113

Start page

1127

End page

1131

Subjects

Density-Functional Theory

•

Molecular-Dynamics

•

Ab-Initio

•

X-Ray

•

Scattering Experiments

•

Wannier Functions

•

1St Principles

•

Biomolecules

•

Simulations

•

Complexes

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
April 11, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/37076
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