Nosé-Hoover thermostat - Revision history

Carl McBride: /* References */ Changed to hardcover ISBN

2014-04-04T11:18:07Z

References: Changed to hardcover ISBN

← Older revision		Revision as of 13:18, 4 April 2014
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	*[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]		*[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]
	*[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)]		*[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)]
	* See http://williamhoover.info and Wm. G. Hoover and Carol G. Hoover "Time Reversibility, Computer Simulations, Algorithms, Chaos", Advanced Series in Nonlinear Dynamics '''13''' World Scientific (2012) ISBN 978-981-~~4452~~-97-7		* See http://williamhoover.info and Wm. G. Hoover and Carol G. Hoover "Time Reversibility, Computer Simulations, Algorithms, Chaos", Advanced Series in Nonlinear Dynamics '''13''' World Scientific (2012) ISBN 978-981-4383-16-5
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Carl McBride: /* References */ Added book ISBN

2014-04-04T11:17:14Z

References: Added book ISBN

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	*[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]		*[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]
	*[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)]		*[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)]
	* See http://williamhoover.info and Wm. G. Hoover and Carol G. Hoover, Time Reversibility, Computer Simulations, Algorithms, Chaos (World Scientific~~, Singapore,~~ 2012).		* See http://williamhoover.info and Wm. G. Hoover and Carol G. Hoover "Time Reversibility, Computer Simulations, Algorithms, Chaos", Advanced Series in Nonlinear Dynamics '''13''' World Scientific (2012) ISBN 978-981-4452-97-7
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

67.54.210.3: /* References */

2014-04-04T02:10:44Z

References

← Older revision		Revision as of 04:10, 4 April 2014
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	*[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]		*[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]
	*[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)]		*[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)]
			* See http://williamhoover.info and Wm. G. Hoover and Carol G. Hoover, Time Reversibility, Computer Simulations, Algorithms, Chaos (World Scientific, Singapore, 2012).
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Carl McBride: Slight tidy

2010-02-16T11:22:11Z

Slight tidy

← Older revision		Revision as of 13:22, 16 February 2010
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	~~{{Stub-general}}~~		The '''Nosé-Hoover thermostat'''<ref>[http://dx.doi.org/10.1063/1.447334 Shuichi Nosé "A unified formulation of the constant temperature molecular dynamics methods" , Journal of Chemical Physics '''81''' pp. 511-519 (1984)]</ref>
	The '''Nosé-Hoover thermostat''' is a method for controlling the [[temperature]] in a [[molecular dynamics]] simulation.		<ref>[http://dx.doi.org/10.1080/00268978400101201 Shuichi Nosé "A molecular dynamics method for simulations in the canonical ensemble", Molecular Physics '''52''' pp. 255-268 (1984)]</ref>
	The Nosé-Hoover [[thermostats \|thermostat]] "strives" to reproduce the canonical phase-space distribution. It does this by modifying the equations of motion to include a non-Newtonian term in order to maintain the total kinetic energy constant.		<ref>[http://dx.doi.org/10.1103/PhysRevA.31.1695 William G. Hoover "Canonical dynamics: Equilibrium phase-space distributions", Physical Review A '''31''' pp. 1695-1697 (1985)]</ref> is a method for controlling the [[temperature]] in a [[molecular dynamics]] simulation.
			The Nosé-Hoover [[thermostats \|thermostat]] "strives" to reproduce the [[Canonical ensemble \|canonical]] phase-space distribution. It does this by modifying the equations of motion to include a non-Newtonian term in order to maintain the total kinetic energy constant.
	The modified equation of motion is given by (Ref. 3 Eq. 4)		The modified equation of motion is given by (Ref. 3 Eq. 4)

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	where <math>Q</math> is a parameter that has the dimensions of energy<math>\times</math>(time)<sup>2</sup> and determines the time-scale of the temperature fluctuation and <math>X</math> is the number of degrees of freedom.		where <math>Q</math> is a parameter that has the dimensions of energy<math>\times</math>(time)<sup>2</sup> and determines the time-scale of the temperature fluctuation and <math>X</math> is the number of degrees of freedom.
			==Problems==
			The Nosé-Hoover thermostat has problems with [[Ergodic hypothesis \|ergodicity]] for small or stiff systems. In order to compensate for this a modification using "chains" has been proposed <ref>[http://dx.doi.org/10.1063/1.463940 Glenn J. Martyna, Michael L. Klein and Mark Tuckerman "Nosé–Hoover chains: The canonical ensemble via continuous dynamics", Journal of Chemical Physics '''97''' pp. 2635- (1992)]</ref>.
	==Non-equilibrium==		==Non-equilibrium==
	#[http://dx.doi.org/10.1063/1.2829869 Ben Leimkuhler, Frédéric Legoll and Emad Noorizadeh "A temperature control technique for nonequilibrium molecular simulation", Journal of Chemical Physics '''128''' 074105 (2008)]		A version of the Nosé-Hoover thermostat has been developed for [[Non-equilibrium thermodynamics \| non-equilibrium]] simulations <ref>[http://dx.doi.org/10.1063/1.2829869 Ben Leimkuhler, Frédéric Legoll and Emad Noorizadeh "A temperature control technique for nonequilibrium molecular simulation", Journal of Chemical Physics '''128''' 074105 (2008)]</ref>.
	==References==		==References==
	~~#[http://dx.doi.org/10.1063/1.447334 Shuichi Nosé "A unified formulation of the constant temperature molecular dynamics methods" , Journal of Chemical Physics '''81''' pp. 511-519 (1984)]~~		<references/>
	~~#[http://dx.doi.org/10.1080~~/~~00268978400101201 Shuichi Nosé "A molecular dynamics method for simulations in the canonical ensemble", Molecular Physics '''52''' pp. 255-268 (1984)]~~		'''Related reading'''
	~~#[http://dx.doi.org/10.1103/PhysRevA.31.1695 William G. Hoover "Canonical dynamics: Equilibrium phase-space distributions", Physical Review A~~ '''31''' ~~pp. 1695 - 1697 (1985)]~~		*[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]
	#[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]		*[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)]
	#[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)]
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Carl McBride: Added internal link

2008-03-26T15:36:35Z

Added internal link

← Older revision		Revision as of 17:36, 26 March 2008
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	{{Stub-general}}		{{Stub-general}}
	The '''Nosé-Hoover thermostat''' is a method for controlling the [[temperature]] in a [[molecular dynamics]] simulation.		The '''Nosé-Hoover thermostat''' is a method for controlling the [[temperature]] in a [[molecular dynamics]] simulation.
	The Nosé-Hoover thermostat "strives" to reproduce the canonical phase-space distribution. It does this by modifying the equations of motion to include a non-Newtonian term in order to maintain the total kinetic energy constant.		The Nosé-Hoover [[thermostats \|thermostat]] "strives" to reproduce the canonical phase-space distribution. It does this by modifying the equations of motion to include a non-Newtonian term in order to maintain the total kinetic energy constant.
	The modified equation of motion is given by (Ref. 3 Eq. 4)		The modified equation of motion is given by (Ref. 3 Eq. 4)

Carl McBride: Added brackets.

2008-03-26T15:30:07Z

Added brackets.

← Older revision		Revision as of 17:30, 26 March 2008
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	where <math>\zeta</math> is the thermodynamic friction coefficient, given by (Ref. 3 Eq. 5)		where <math>\zeta</math> is the thermodynamic friction coefficient, given by (Ref. 3 Eq. 5)

	:<math>\frac{{\mathrm {d}}\zeta(t)}{{\mathrm {d}t}} = \frac{1}{Q} \sum m {\mathbf{v}}(t)^2 - (X+1)k_BT</math>		:<math>\frac{{\mathrm {d}}\zeta(t)}{{\mathrm {d}t}} = \frac{1}{Q} \left[ \sum m {\mathbf{v}}(t)^2 - (X+1)k_BT \right]</math>

	where <math>Q</math> is a parameter that has the dimensions of energy<math>\times</math>(time)<sup>2</sup> and determines the time-scale of the temperature fluctuation and <math>X</math> is the number of degrees of freedom.		where <math>Q</math> is a parameter that has the dimensions of energy<math>\times</math>(time)<sup>2</sup> and determines the time-scale of the temperature fluctuation and <math>X</math> is the number of degrees of freedom.

Carl McBride: /* References */ Additional reference

2008-03-26T15:27:14Z

References: Additional reference

← Older revision		Revision as of 17:27, 26 March 2008
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	#[http://dx.doi.org/10.1103/PhysRevA.31.1695 William G. Hoover "Canonical dynamics: Equilibrium phase-space distributions", Physical Review A '''31''' pp. 1695 - 1697 (1985)]		#[http://dx.doi.org/10.1103/PhysRevA.31.1695 William G. Hoover "Canonical dynamics: Equilibrium phase-space distributions", Physical Review A '''31''' pp. 1695 - 1697 (1985)]
	#[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]		#[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]
			#[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)]
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Carl McBride at 15:00, 26 March 2008

2008-03-26T15:00:35Z

@@ Line 1: / Line 1: @@
 {{Stub-general}}
 The '''Nosé-Hoover thermostat''' is a method for controlling the [[temperature]] in a [[molecular dynamics]] simulation.
 ==Non-equilibrium==
 #[http://dx.doi.org/10.1063/1.2829869 Ben Leimkuhler, Frédéric Legoll and Emad Noorizadeh "A temperature control technique for nonequilibrium molecular simulation", Journal of Chemical Physics '''128'''  074105 (2008)]

Carl McBride: Added new Ref. for non-equilibrium.

2008-02-20T10:12:48Z

Added new Ref. for non-equilibrium.

← Older revision		Revision as of 12:12, 20 February 2008
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	{{Stub-general}}		{{Stub-general}}
			The '''Nosé-Hoover thermostat''' is a method for controlling the [[temperature]] in a [[molecular dynamics]] simulation.
			==Non-equilibrium==
			#[http://dx.doi.org/10.1063/1.2829869 Ben Leimkuhler, Frédéric Legoll and Emad Noorizadeh "A temperature control technique for nonequilibrium molecular simulation", Journal of Chemical Physics '''128''' 074105 (2008)]
	==References==		==References==
	#[http://dx.doi.org/10.1063/1.447334 Shuichi Nosé "A unified formulation of the constant temperature molecular dynamics methods" , Journal of Chemical Physics '''81''' pp. 511-519 (1984)]		#[http://dx.doi.org/10.1063/1.447334 Shuichi Nosé "A unified formulation of the constant temperature molecular dynamics methods" , Journal of Chemical Physics '''81''' pp. 511-519 (1984)]

Carl McBride at 13:56, 27 September 2007

2007-09-27T13:56:58Z

← Older revision		Revision as of 15:56, 27 September 2007
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			{{Stub-general}}
	==References==		==References==
	#[http://dx.doi.org/10.1063/1.447334 Shuichi Nosé "A unified formulation of the constant temperature molecular dynamics methods" , Journal of Chemical Physics '''81''' pp. 511-519 (1984)]		#[http://dx.doi.org/10.1063/1.447334 Shuichi Nosé "A unified formulation of the constant temperature molecular dynamics methods" , Journal of Chemical Physics '''81''' pp. 511-519 (1984)]