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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-24475

Schmidt, J; VandeVondele, J; Kuo, I F W; Sebastiani, D; Siepmann, J I; Hutter, J; Mundy, C J (2009). Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions. Journal of Physical Chemistry. B, 113(35):11959-11964.

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We present herein a comprehensive density functional theory study toward assessing the accuracy of two popular gradient-corrected exchange correlation functionals on the structure and density of liquid water at near ambient conditions in the isobaric-isothermal ensemble. Our results indicate that both PBE and BLYP functionals under predict the density and over structure the liquid. Adding the dispersion correction due to Grimme(1.2) improves the predicted densities for both BLYP and PBE in a significant manner. Moreover, the addition of the dispersion correction for BLYP yields an oxygen-oxygen radial distribution function in excellent agreement with experiment. Thus, we conclude that one can obtain a very satisfactory model for water using BLYP and a correction for dispersion.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Date:7 August 2009
Deposited On:16 Dec 2009 10:16
Last Modified:05 Jun 2014 13:50
Publisher:American Chemical Society
Publisher DOI:10.1021/jp901990u
Citations:Web of Science®. Times Cited: 137
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Scopus®. Citation Count: 135

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