Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II

The Journal of Chemical Physics
Eric SchweglerGiulia Galli

Abstract

A series of 20 ps ab initio molecular dynamics simulations of water at ambient density and temperatures ranging from 300 to 450 K are presented. Car-Parrinello (CP) and Born-Oppenheimer (BO) molecular dynamics techniques are compared for systems containing 54 and 64 water molecules. At 300 K, an excellent agreement is found between radial distribution functions (RDFs) obtained with BO and CP dynamics, provided an appropriately small value of the fictitious mass parameter is used in the CP simulation. However, we find that the diffusion coefficients computed from CP dynamics are approximately two times larger than those obtained with BO simulations for T>400 K, where statistically meaningful comparisons can be made. Overall, both BO and CP dynamics at 300 K yield overstructured RDFs and slow diffusion as compared to experiment. In order to understand these discrepancies, the effect of proton quantum motion is investigated with the use of empirical interaction potentials. We find that proton quantum effects may have a larger impact than previously thought on structure and diffusion of the liquid.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Aug 15, 1989·Physical Review. B, Condensed Matter·D R Hamann
Dec 15, 1990·Physical Review. B, Condensed Matter·C Z WangK M Ho
Nov 25, 1985·Physical Review Letters·R Car, M Parrinello
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Dec 20, 2003·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·D AsthagiriJ D Kress
Dec 20, 2003·Physical Review Letters·Bin ChenMichele Parrinello
Jul 23, 2004·The Journal of Chemical Physics·Jeffrey C GrossmanGiulia Galli
Jul 23, 2004·The Journal of Chemical Physics·Markus AlleschGiulia Galli

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Citations

Feb 15, 2007·Proceedings of the National Academy of Sciences of the United States of America·Giulia Galli
Sep 24, 2008·Proceedings of the National Academy of Sciences of the United States of America·Eric SchweglerGiulia Galli
Apr 4, 2013·Proceedings of the National Academy of Sciences of the United States of America·Giulia Galli, Ding Pan
Sep 28, 2013·The Journal of Chemical Physics·M J GillanF R Manby
Apr 21, 2007·The Journal of Chemical Physics·Anders M N NiklassonMatt Challacombe
Feb 25, 2006·The Journal of Chemical Physics·Damián A ScherlisNicola Marzari
Oct 19, 2010·The Journal of Chemical Physics·Valéry Weber, D Asthagiri
Mar 5, 2014·The Journal of Chemical Physics·M MacherG Kresse
Jun 3, 2009·The Journal of Chemical Physics·Kevin LeungO Anatole von Lilienfeld
Jan 26, 2007·The Journal of Chemical Physics·Takashi IkedaKiyoyuki Terakura
Apr 24, 2012·The Journal of Chemical Physics·Georg SpiekermannSandro Jahn
Sep 29, 2011·The Journal of Chemical Physics·Debashree Chakraborty, Amalendu Chandra
May 6, 2010·The Journal of Chemical Physics·Garold MurdachaewGregory K Schenter
Apr 5, 2011·The Journal of Chemical Physics·Soohaeng Yoo, Sotiris S Xantheas
Jan 19, 2011·The Journal of Chemical Physics·Jue WangM-V Fernández-Serra
Jan 19, 2007·The Journal of Chemical Physics·Kevin Leung, Craig J Medforth
May 5, 2007·The Journal of Chemical Physics·Hee-Seung Lee, Mark E Tuckerman
Jul 23, 2005·The Journal of Chemical Physics·David PrendergastGiulia Galli
Oct 5, 2010·The Journal of Chemical Physics·Céline HouriezNicolas Ferré
Jan 15, 2008·The Journal of Chemical Physics·Markus AlleschGiulia Galli
Mar 25, 2010·The Journal of Chemical Physics·Arrigo CalzolariAlessandra Catellani
Mar 5, 2008·The Journal of Chemical Physics·Ann E MattssonThomas R Mattsson
Sep 18, 2012·The Journal of Chemical Physics·Marc Van HouteghemVeronique Van Speybroeck
Jan 10, 2013·The Journal of Chemical Physics·Arindam BankuraMichael L Klein
Apr 28, 2007·The Journal of Chemical Physics·Yoong-Kee ChoeTamio Ikeshoji
Oct 28, 2011·The Journal of Chemical Physics·Romain JonchiereRodolphe Vuilleumier

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