Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: An assessment of the structure and density of water at near-ambient conditions

Jochen Schmidt, Joost Vandevondele, I. F. William Kuo, Daniel Sebastiani, J. Ilja Siepmann, Jürg Hutter, Christopher J. Mundy

Research output: Contribution to journalArticle

277 Scopus citations

Abstract

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 Grimme1,2 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.

Original languageEnglish (US)
Pages (from-to)11959-11964
Number of pages6
JournalJournal of Physical Chemistry B
Volume113
Issue number35
DOIs
StatePublished - Sep 3 2009

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