Quick Search:

uzh logo
Browse by:
bullet
bullet
bullet
bullet

Zurich Open Repository and Archive

Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-53601

Jonchiere, R; Seitsonen, A P; Ferlat, G; Saitta, A M; Vuilleumier, R (2011). Van der Waals effects in ab initio water at ambient and supercritical conditions. Journal of Chemical Physics, 135(15):154503.

[img]Published Version
PDF - Registered users only
2MB

View at publisher
[img]
Preview
Accepted Version
PDF
1MB

Abstract

Density functional theory (DFT) within the generalized gradient approximation (GGA) is known to poorly reproduce the experimental properties of liquid water. The poor description of the dispersion forces in the exchange correlation functionals is one of the possible causes. Recent studies have demonstrated an improvement in the simulated properties when they are taken into account. We present here a study of the effects on liquid water of the recently proposed semi-empirical correction of Grimme et al. J. Chem. Phys. 132, 154104 (2010)]. The difference between standard and corrected DFT-GGA simulations is rationalized with a detailed analysis upon modifying an accurate parameterised potential. This allows an estimate of the typical range of dispersion forces in water. We also show that the structure and diffusivity of ambient-like liquid water are sensitive to the fifth neighbor position, thus highlighting the key role played by this neighbor. Our study is extended to water at supercritical conditions, where experimental and theoretical results are much more scarce. We show that the semi-empirical correction by Grimme et al. improves significantly, although somewhat counter-intuitively, both the structural and the dynamical description of supercritical water.

Citations

35 citations in Web of Science®
31 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

144 downloads since deposited on 03 Jan 2012
93 downloads since 12 months

Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Language:English
Date:October 2011
Deposited On:03 Jan 2012 13:38
Last Modified:07 Jun 2014 08:39
Publisher:American Institute of Physics
ISSN:0021-9606
Additional Information:Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, 135(15):154503 and may be found at http://dx.doi.org/10.1063/1.3651474
Publisher DOI:10.1063/1.3651474
PubMed ID:22029320
Other Identification Number:ISI:000296516800033

Users (please log in): suggest update or correction for this item

Repository Staff Only: item control page