Self-referential method - Revision history

Nice and Tidy: /* References */ Added a new reference.

2009-05-18T13:36:50Z

References: Added a new reference.

← Older revision		Revision as of 15:36, 18 May 2009
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	*[[Gibbs-Duhem 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/10.1080/08927020310001626238 Martin 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 Martin 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)]
			*[http://dx.doi.org/10.1080/08927020902769844 Martin B. Sweatman "New techniques for simulating crystals", Molecular Simulation iFirst (2009)]
	[[category: computer simulation techniques]]		[[category: computer simulation techniques]]
	[[category: Monte Carlo]]		[[category: Monte Carlo]]

Nice and Tidy: Added internal links

2008-03-10T10:20:26Z

Added internal links

← Older revision		Revision as of 12:20, 10 March 2008
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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 [[isothermal-isobaric ensemble]].		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]].
			The most straightforward and efficient version of the self-referential method takes the large system to be twice the size of the small system. Starting with the small system at [[temperature]] T, the Helmholtz (or Gibbs) energy difference between this small system and a self-similar large (double-size) system at temperature 2T is easily found by comparing the [[partition function]]s of these systems. The self-similar double-size system is essentially two copies of the small system side-by-side which are identical, in terms of the positions, orientations etc. of the particles, to within a very small tolerance. The Helmholtz (or Gibbs) energy difference between this self-similar double-size system at temperature 2T and an ordinary double-size system at temperature T can be found efficiently using a form of [[thermodynamic integration]] that relaxes the tolerance constraint until it no longer has any effect on the system. The sum of these two contributions gives the desired Helmholtz (or Gibbs) energy difference.
	The most straightforward and efficient version of the self-referential method takes the large system to be twice the size of the small system. Starting with the small system at temperature T, the Helmholtz (or Gibbs) energy difference between this small system and a self-similar large (double-size) system at temperature 2T is easily found by comparing the partition ~~functions~~ of these systems. The self-similar double-size system is essentially two copies of the small system side-by-side which are identical, in terms of the positions, orientations etc of the particles, to within a very small tolerance. The Helmholtz (or Gibbs) energy difference between this self-similar double-size system at temperature 2T and an ordinary double-size system at temperature T can be found efficiently using a form of thermodynamic integration that relaxes the tolerance constraint until it no longer has any effect on the system. The sum of these two contributions gives the desired Helmholtz (or Gibbs) energy difference.

	==See also==		==See also==

86.10.109.29 at 21:26, 7 March 2008

2008-03-07T21:26:12Z

← Older revision		Revision as of 23:26, 7 March 2008
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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 [[isothermal-isobaric ensemble]].		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]].

			The most straightforward and efficient version of the self-referential method takes the large system to be twice the size of the small system. Starting with the small system at temperature T, the Helmholtz (or Gibbs) energy difference between this small system and a self-similar large (double-size) system at temperature 2T is easily found by comparing the partition functions of these systems. The self-similar double-size system is essentially two copies of the small system side-by-side which are identical, in terms of the positions, orientations etc of the particles, to within a very small tolerance. The Helmholtz (or Gibbs) energy difference between this self-similar double-size system at temperature 2T and an ordinary double-size system at temperature T can be found efficiently using a form of thermodynamic integration that relaxes the tolerance constraint until it no longer has any effect on the system. The sum of these two contributions gives the desired Helmholtz (or Gibbs) energy difference.

	==See also==		==See also==
	*[[Computing the Helmholtz energy function of solids]]		*[[Computing the Helmholtz energy function of solids]]

Carl McBride at 13:17, 15 February 2008

2008-02-15T13:17:34Z

← Older revision		Revision as of 15:17, 15 February 2008
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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 [[~~Isothermal~~-isobaric ensemble]].		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]]

Carl McBride at 13:07, 15 February 2008

2008-02-15T13:07:04Z

← Older revision		Revision as of 15:07, 15 February 2008
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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 [[Isothermal-isobaric ensemble]].
	==See also==		==See also==
	*[[Computing the Helmholtz energy function of solids]]		*[[Computing the Helmholtz energy function of solids]]

Carl McBride at 13:00, 15 February 2008

2008-02-15T13:00:25Z

← Older revision		Revision as of 15:00, 15 February 2008
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			==See also==
			*[[Computing the Helmholtz energy function of solids]]
			*[[Thermodynamic integration]]
	==References==		==References==
	#[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]]

Carl McBride: New page: ==References== #[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 ...

2008-02-15T12:45:47Z

New page: ==References== #[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 ...

New page

==References==
#[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)]
[[category: computer simulation techniques]]