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Dynamical density functional theory for dense atomic liquids
journal contributionposted on 2014-10-03, 09:19 authored by Andrew ArcherAndrew Archer
Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium density functional theory. This means that, given a reliable equilibrium free energy functional, the correct equilibrium fluid density profile is guaranteed. We show that when the isothermal compressibility is small, the DDFT generates the correct value for the speed of sound in a dense liquid. We also interpret the theory as a dynamical equation for a coarse grained fluid density and show that the theory can be used (making further approximations) to derive the standard mode coupling theory that is used to describe the glass transition. The present theory should provide a useful starting point for describing the dynamics of inhomogeneous atomic fluids.
EPSRC grant number GR/S28631/01
- Mathematical Sciences
Published inJournal of Physics Condensed Matter
Pages5617 - 5628
CitationARCHER, A.J., 2006. Dynamical density functional theory for dense atomic liquids. Journal of Physics Condensed Matter, 18 (24), pp. 5617 - 5628.
Publisher© IOP Publishing Ltd
- SMUR (Submitted Manuscript Under Review)
Publisher statementThis work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/
NotesThis article was published in the Journal of Physics: Condensed Matter [© IOP Publishing Ltd] and the definitive version is available at: http://dx.doi.org/10.1088/0953-8984/18/24/004