Communication: Fundamental measure theory for hard disks: Fluid and solid

  • Two-dimensional hard-particle systems are rather easy to simulate but surprisingly difficult to treat by theory. Despite their importance from both theoretical and experimental points of view, theoretical approaches are usually qualitative or at best semi-quantitative. Here, we present a density functional theory based on the ideas of fundamental measure theory for two-dimensional hard-disk mixtures, which allows for the first time an accurate description of the structure of the dense fluid and the equation of state for the solid phase within the framework of density functional theory. The properties of the solid phase are obtained by freely minimizing the functional.

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Metadaten
Author:Roland Roth, Klaus Mecke, Martin Oettel
URN:urn:nbn:de:bvb:29-opus-38168
Document Type:Article
Language:English
Date of Publication (online):2012/11/08
Publishing Institution:Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Release Date:2012/11/08
Tag:density functional theory; equations of state
SWD-Keyword:-
Original publication:Journal of Chemical Physics 136.8 (2012): 06.11.2012 <http://jcp.aip.org/resource/1/jcpsa6/v136/i8/p081101_s1>
Institutes:Naturwissenschaftliche Fakultät -ohne weitere Spezifikation-
Dewey Decimal Classification:530 Physik
PACS-Classification:64.10.+h General theory of equations of state and phase equilibria (see also 05.70.Ce Thermodynamic functions and equations of state)
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Collections:Allianzlizenzen 2012

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