Self-referential method: Difference between revisions
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The '''self-referential method''' is a [[computer simulation techniques |computer simulation technique]] for calculating either the difference in the [[Helmholtz energy function]] between similar systems of differing sizes in the [[Canonical ensemble]], or for computing the [[Gibbs energy function]] when in the [[ | The '''self-referential method''' is a [[computer simulation techniques |computer simulation technique]] for calculating either the difference in the [[Helmholtz energy function]] between similar systems of differing sizes in the [[Canonical ensemble]], or for computing the [[Gibbs energy function]] when in the [[isothermal-isobaric ensemble]]. | ||
==See also== | ==See also== | ||
*[[Computing the Helmholtz energy function of solids]] | *[[Computing the Helmholtz energy function of solids]] | ||
*[[Thermodynamic integration]] | *[[Thermodynamic integration]] | ||
*[[Gibbs-Duhem integration]] | |||
==References== | ==References== | ||
#[http://dx.doi.org/10.1080/08927020310001626238 M. B. Sweatman and N. Quirke "Simulating Fluid-Solid Equilibrium with the Gibbs Ensemble", Molecular Simulation '''30''' pp. 23-28 (2004)] | |||
#[http://dx.doi.org/10.1103/PhysRevE.72.016711 M. B. Sweatman "Self-referential Monte Carlo method for calculating the free energy of crystalline solids", Physical Review E '''72''' 016711 (2005)] | #[http://dx.doi.org/10.1103/PhysRevE.72.016711 M. B. Sweatman "Self-referential Monte Carlo method for calculating the free energy of crystalline solids", Physical Review E '''72''' 016711 (2005)] | ||
#[http://dx.doi.org/10.1063/1.2839881 Martin B. Sweatman, Alexander A. Atamas, and Jean-Marc Leyssale "The self-referential method combined with thermodynamic integration", Journal of Chemical Physics '''128''' 064102 (2008)] | #[http://dx.doi.org/10.1063/1.2839881 Martin B. Sweatman, Alexander A. Atamas, and Jean-Marc Leyssale "The self-referential method combined with thermodynamic integration", Journal of Chemical Physics '''128''' 064102 (2008)] | ||
[[category: computer simulation techniques]] | [[category: computer simulation techniques]] | ||
[[category: Monte Carlo]] | |||
Revision as of 14:17, 15 February 2008
The self-referential method is a computer simulation technique for calculating either the difference in the Helmholtz energy function between similar systems of differing sizes in the Canonical ensemble, or for computing the Gibbs energy function when in the isothermal-isobaric ensemble.
See also
References
- M. B. Sweatman and N. Quirke "Simulating Fluid-Solid Equilibrium with the Gibbs Ensemble", Molecular Simulation 30 pp. 23-28 (2004)
- M. B. Sweatman "Self-referential Monte Carlo method for calculating the free energy of crystalline solids", Physical Review E 72 016711 (2005)
- Martin B. Sweatman, Alexander A. Atamas, and Jean-Marc Leyssale "The self-referential method combined with thermodynamic integration", Journal of Chemical Physics 128 064102 (2008)