Computing the Helmholtz energy function of solids - Revision history

Carl McBride: /* References */ Added a recent publication

2016-04-05T13:29:26Z

References: Added a recent publication

← Older revision		Revision as of 15:29, 5 April 2016
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	*[http://dx.doi.org/10.1063/1.3483899 Tai Boon Tan, Andrew J. Schultz, and David A. Kofke "Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation", Journal of Chemical Physics 133, 134104 (2010)]		*[http://dx.doi.org/10.1063/1.3483899 Tai Boon Tan, Andrew J. Schultz, and David A. Kofke "Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation", Journal of Chemical Physics 133, 134104 (2010)]
	*[http://dx.doi.org/10.1080/00268976.2015.1005704 Martin B. Sweatman "Comparison of absolute free energy calculation methods for fluids and solids", Molecular Physics '''113''' pp. 1206-1216 (2015)]		*[http://dx.doi.org/10.1080/00268976.2015.1005704 Martin B. Sweatman "Comparison of absolute free energy calculation methods for fluids and solids", Molecular Physics '''113''' pp. 1206-1216 (2015)]
			*[http://dx.doi.org/10.1063/1.4944069 C. Calero1, C. Knorowski and A. Travesset "Determination of anharmonic free energy contributions: Low temperature phases of the Lennard-Jones system", Journal of Chemical Physics '''144''' 124102 (2016)]


	[[Category: Monte Carlo]]		[[Category: Monte Carlo]]

Carl McBride: /* References */ Added volume/page numbers

2015-05-22T11:14:35Z

References: Added volume/page numbers

← Older revision		Revision as of 13:14, 22 May 2015
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	*[http://dx.doi.org/10.1063/1.2794041 Enrique de Miguel, Ramona G. Marguta and Elvira M. del Río "System-size dependence of the free energy of crystalline solids", Journal of Chemical Physics '''127''' 154512 (2007)]		*[http://dx.doi.org/10.1063/1.2794041 Enrique de Miguel, Ramona G. Marguta and Elvira M. del Río "System-size dependence of the free energy of crystalline solids", Journal of Chemical Physics '''127''' 154512 (2007)]
	*[http://dx.doi.org/10.1063/1.3483899 Tai Boon Tan, Andrew J. Schultz, and David A. Kofke "Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation", Journal of Chemical Physics 133, 134104 (2010)]		*[http://dx.doi.org/10.1063/1.3483899 Tai Boon Tan, Andrew J. Schultz, and David A. Kofke "Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation", Journal of Chemical Physics 133, 134104 (2010)]
	*[http://dx.doi.org/10.1080/00268976.2015.1005704 Martin B. Sweatman "Comparison of absolute free energy calculation methods for fluids and solids", Molecular Physics (''~~Latest articles~~'') (2015)]		*[http://dx.doi.org/10.1080/00268976.2015.1005704 Martin B. Sweatman "Comparison of absolute free energy calculation methods for fluids and solids", Molecular Physics '''113''' pp. 1206-1216 (2015)]


	[[Category: Monte Carlo]]		[[Category: Monte Carlo]]

Carl McBride: /* References */ Added a forthcoming publication

2015-02-24T13:09:03Z

References: Added a forthcoming publication

← Older revision		Revision as of 15:09, 24 February 2015
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	*[http://dx.doi.org/10.1063/1.2794041 Enrique de Miguel, Ramona G. Marguta and Elvira M. del Río "System-size dependence of the free energy of crystalline solids", Journal of Chemical Physics '''127''' 154512 (2007)]		*[http://dx.doi.org/10.1063/1.2794041 Enrique de Miguel, Ramona G. Marguta and Elvira M. del Río "System-size dependence of the free energy of crystalline solids", Journal of Chemical Physics '''127''' 154512 (2007)]
	*[http://dx.doi.org/10.1063/1.3483899 Tai Boon Tan, Andrew J. Schultz, and David A. Kofke "Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation", Journal of Chemical Physics 133, 134104 (2010)]		*[http://dx.doi.org/10.1063/1.3483899 Tai Boon Tan, Andrew J. Schultz, and David A. Kofke "Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation", Journal of Chemical Physics 133, 134104 (2010)]
			*[http://dx.doi.org/10.1080/00268976.2015.1005704 Martin B. Sweatman "Comparison of absolute free energy calculation methods for fluids and solids", Molecular Physics (''Latest articles'') (2015)]


	[[Category: Monte Carlo]]		[[Category: Monte Carlo]]

Carl McBride: Added a recent publication

2010-10-06T09:42:20Z

Added a recent publication

← Older revision		Revision as of 11:42, 6 October 2010
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	{{Stub-general}}		{{Stub-general}}
	There are various methods of computing the [[Helmholtz energy function]] of solid phases.		There are various methods of computing the [[Helmholtz energy function]] of solid phases.
	The most widely used is the procedure ~~(See References 3 and 4)~~ based on the techniques of [[thermodynamic integration]].		The most widely used is the procedure based on the techniques of [[thermodynamic integration]].
	The usual implementations derive from the paper by Frenkel and Ladd (~~See Ref.3~~) which makes use of the [[Einstein crystal]].		The usual implementations derive from the paper by Frenkel and Ladd <ref>[http://dx.doi.org/10.1063/1.448024 Daan Frenkel and Anthony J. C. Ladd, "New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres", Journal of Chemical Physics '''81''' pp. 3188-3193 (1984)]</ref> which makes use of the [[Einstein crystal]] concept.
	Recently, a more efficient formalism has been developed by N. G. Almarza (~~see Ref. 5~~).		Recently, a more efficient formalism has been developed by N. G. Almarza <ref>[http://dx.doi.org/10.1063/1.2746231 N. G. Almarza, "Computation of the free energy of solids", Journal of Chemical Physics '''126''' 211103 (2007)]</ref>.
	==See also==		==See also==
	*[[Entropy of ice phases]]		*[[Entropy of ice phases]]
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	*[[Self-referential method]]		*[[Self-referential method]]
	== References ==		== References ==
	#[http://dx.doi.org/10.1063/1.1701730 William G. Hoover and Francis H. Ree "Use of Computer Experiments to Locate the Melting Transition and Calculate the Entropy in the Solid Phase", Journal of Chemical Physics '''47''' pp. 4873-4878 (1967)]		<references/>
	#[http://dx.doi.org/10.1063/1.1670641 William G. Hoover and Francis H. Ree "Melting Transition and Communal Entropy for Hard Spheres", Journal of Chemical Physics '''49''' pp. 3609-3617 (1968)]		'''Related reading'''
	#[http://dx.doi.org/10.1063/1.448024 Daan Frenkel and Anthony J. C. Ladd, "New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres", Journal of Chemical Physics '''81''' pp. 3188-3193 (1984)]		*[http://dx.doi.org/10.1063/1.1701730 William G. Hoover and Francis H. Ree "Use of Computer Experiments to Locate the Melting Transition and Calculate the Entropy in the Solid Phase", Journal of Chemical Physics '''47''' pp. 4873-4878 (1967)]
	#[http://dx.doi.org/10.1063/1.481102 J. M. Polson, E. Trizac, S. Pronk, and D. Frenkel, "Finite-size corrections to the free energies of crystalline solids", The Journal of Chemical Physics '''112''', pp. 5339-5342 (2000)]		*[http://dx.doi.org/10.1063/1.1670641 William G. Hoover and Francis H. Ree "Melting Transition and Communal Entropy for Hard Spheres", Journal of Chemical Physics '''49''' pp. 3609-3617 (1968)]
	~~#[http://dx.doi.org/10.1063/1.2746231 N. G. Almarza, "Computation of the free energy of solids", Journal of Chemical Physics '''126''', pp 211103-1/3 (2007)]~~		*[http://dx.doi.org/10.1063/1.481102 J. M. Polson, E. Trizac, S. Pronk, and D. Frenkel, "Finite-size corrections to the free energies of crystalline solids", The Journal of Chemical Physics '''112''', pp. 5339-5342 (2000)]
	#[http://dx.doi.org/10.1063/1.2790426 Carlos Vega and Eva G. Noya "Revisiting the Frenkel-Ladd method to compute the free energy of solids: The Einstein molecule approach", Journal of Chemical Physics '''127''' 154113 (2007)]		*[http://dx.doi.org/10.1063/1.2790426 Carlos Vega and Eva G. Noya "Revisiting the Frenkel-Ladd method to compute the free energy of solids: The Einstein molecule approach", Journal of Chemical Physics '''127''' 154113 (2007)]
	#[http://dx.doi.org/10.1063/1.2794041 Enrique de Miguel, Ramona G. Marguta and Elvira M. del Río "System-size dependence of the free energy of crystalline solids", Journal of Chemical Physics '''127''' 154512 (2007)]		*[http://dx.doi.org/10.1063/1.2794041 Enrique de Miguel, Ramona G. Marguta and Elvira M. del Río "System-size dependence of the free energy of crystalline solids", Journal of Chemical Physics '''127''' 154512 (2007)]
			*[http://dx.doi.org/10.1063/1.3483899 Tai Boon Tan, Andrew J. Schultz, and David A. Kofke "Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation", Journal of Chemical Physics 133, 134104 (2010)]


	[[Category: Monte Carlo]]		[[Category: Monte Carlo]]

Carl McBride at 12:58, 15 February 2008

2008-02-15T12:58:49Z

← Older revision		Revision as of 14:58, 15 February 2008
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	The usual implementations derive from the paper by Frenkel and Ladd (See Ref.3) which makes use of the [[Einstein crystal]].		The usual implementations derive from the paper by Frenkel and Ladd (See Ref.3) which makes use of the [[Einstein crystal]].
	Recently, a more efficient formalism has been developed by N. G. Almarza (see Ref. 5).		Recently, a more efficient formalism has been developed by N. G. Almarza (see Ref. 5).
	~~==Self-referential method==~~
	~~#[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)]
	==See also==		==See also==
	*[[Entropy of ice phases]]		*[[Entropy of ice phases]]
	*[[Gibbs-Duhem integration]]		*[[Gibbs-Duhem integration]]
			*[[Self-referential method]]
	== References ==		== References ==
	#[http://dx.doi.org/10.1063/1.1701730 William G. Hoover and Francis H. Ree "Use of Computer Experiments to Locate the Melting Transition and Calculate the Entropy in the Solid Phase", Journal of Chemical Physics '''47''' pp. 4873-4878 (1967)]		#[http://dx.doi.org/10.1063/1.1701730 William G. Hoover and Francis H. Ree "Use of Computer Experiments to Locate the Melting Transition and Calculate the Entropy in the Solid Phase", Journal of Chemical Physics '''47''' pp. 4873-4878 (1967)]

Carl McBride: /* See also */

2008-02-12T12:51:46Z

Carl McBride at 12:37, 12 February 2008

2008-02-12T12:37:13Z

← Older revision		Revision as of 14:37, 12 February 2008
Line 4:		Line 4:
	The usual implementations derive from the paper by Frenkel and Ladd (See Ref.3) which makes use of the [[Einstein crystal]].		The usual implementations derive from the paper by Frenkel and Ladd (See Ref.3) which makes use of the [[Einstein crystal]].
	Recently, a more efficient formalism has been developed by N. G. Almarza (see Ref. 5).		Recently, a more efficient formalism has been developed by N. G. Almarza (see Ref. 5).
			==Self-referential method==
			#[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)]
	==See also==		==See also==
	*[[Entropy of ice phases]]		*[[Entropy of ice phases]]

Carl McBride: Helmholtz energy function of solids moved to Computing the Helmholtz energy function of solids

2007-10-19T11:34:27Z

Helmholtz energy function of solids moved to Computing the Helmholtz energy function of solids

← Older revision	Revision as of 13:34, 19 October 2007
(No difference)

Carl McBride: Monte Carlo computation of the free energy of solids moved to Helmholtz energy function of solids

2007-10-19T11:17:10Z

Monte Carlo computation of the free energy of solids moved to Helmholtz energy function of solids

← Older revision	Revision as of 13:17, 19 October 2007
(No difference)

Carl McBride: /* References */

2007-10-19T11:16:27Z

References

← Older revision		Revision as of 13:16, 19 October 2007
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	#[http://dx.doi.org/10.1063/1.2746231 N. G. Almarza, "Computation of the free energy of solids", Journal of Chemical Physics '''126''', pp 211103-1/3 (2007)]		#[http://dx.doi.org/10.1063/1.2746231 N. G. Almarza, "Computation of the free energy of solids", Journal of Chemical Physics '''126''', pp 211103-1/3 (2007)]
	#[http://dx.doi.org/10.1063/1.2790426 Carlos Vega and Eva G. Noya "Revisiting the Frenkel-Ladd method to compute the free energy of solids: The Einstein molecule approach", Journal of Chemical Physics '''127''' 154113 (2007)]		#[http://dx.doi.org/10.1063/1.2790426 Carlos Vega and Eva G. Noya "Revisiting the Frenkel-Ladd method to compute the free energy of solids: The Einstein molecule approach", Journal of Chemical Physics '''127''' 154113 (2007)]
			#[http://dx.doi.org/10.1063/1.2794041 Enrique de Miguel, Ramona G. Marguta and Elvira M. del Río "System-size dependence of the free energy of crystalline solids", Journal of Chemical Physics '''127''' 154512 (2007)]
	[[Category: Monte Carlo]]		[[Category: Monte Carlo]]

← Older revision		Revision as of 14:51, 12 February 2008
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	==See also==		==See also==
	*[[Entropy of ice phases]]		*[[Entropy of ice phases]]
			*[[Gibbs-Duhem integration]]

	== References ==		== References ==
	#[http://dx.doi.org/10.1063/1.1701730 William G. Hoover and Francis H. Ree "Use of Computer Experiments to Locate the Melting Transition and Calculate the Entropy in the Solid Phase", Journal of Chemical Physics '''47''' pp. 4873-4878 (1967)]		#[http://dx.doi.org/10.1063/1.1701730 William G. Hoover and Francis H. Ree "Use of Computer Experiments to Locate the Melting Transition and Calculate the Entropy in the Solid Phase", Journal of Chemical Physics '''47''' pp. 4873-4878 (1967)]