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 / Naturwissenschaftliche Fakultät -ohne weitere Spezifikation-
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
PACS-Classification:60.00.00 CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES / 64.00.00 Equations of state, phase equilibria, and phase transitions (see also 82.60.-s Chemical thermodynamics) / 64.10.+h General theory of equations of state and phase equilibria (see also 05.70.Ce Thermodynamic functions and equations of state)
70.00.00 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES / 71.00.00 Electronic structure of bulk materials (see section 73 for electronic structure of surfaces, interfaces, low-dimensional structures, and nanomaterials; for electronic structure of superconductors, see 74.25.Jb) / 71.15.-m Methods of electronic structure calculations (see also 31.15.-p Calculations and mathematical techniques in atomic and molecular physics) / 71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Collections:Universität Erlangen-Nürnberg / Allianzlizenzen / Allianzlizenzen 2012

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