Müller-Plathe method - Revision history

Singraber at 08:09, 24 October 2025

2025-10-24T08:09:07Z

← Older revision		Revision as of 08:09, 24 October 2025
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	\| style="text-align: center;"\| thermostats \|\| style="text-align: center;"\| tags		\| style="text-align: center;"\| thermostats \|\| style="text-align: center;"\| tags
	\|-		\|-
	\| style="text-align: center;"\| [[Langevin thermostat]] \|\| style="text-align: center;"\| {{~~TAGO~~\|MDALGO\|3}} and {{~~TAGO~~\|LANGEVIN_GAMMA\|NTYP×0.0}}		\| style="text-align: center;"\| [[Langevin thermostat]] \|\| style="text-align: center;"\| {{TAG\|MDALGO\|3}} and {{TAG\|LANGEVIN_GAMMA\|NTYP×0.0}}
	\|-		\|-
	\| style="text-align: center;"\| [[Andersen thermostat]] \|\| style="text-align: center;"\| {{~~TAGO~~\|MDALGO\|1}} and {{~~TAGO~~\|ANDERSEN_PROB\|0.0}}		\| style="text-align: center;"\| [[Andersen thermostat]] \|\| style="text-align: center;"\| {{TAG\|MDALGO\|1}} and {{TAG\|ANDERSEN_PROB\|0.0}}
	\|}		\|}
	{{NB\|mind\|		{{NB\|mind\|
	*For measurements of thermal conductivity <math>\lambda</math>, the [[Langevin thermostat]] is preferred because it utilizes the velocity Verlet algorithm. The velocity Verlet algorithm computes positions and velocities in a synchronized manner. Nevertheless, setting {{~~TAGO~~\|MDALGO\|1}} can be useful when studying particle redistributions under a temperature gradient.		*For measurements of thermal conductivity <math>\lambda</math>, the [[Langevin thermostat]] is preferred because it utilizes the velocity Verlet algorithm. The velocity Verlet algorithm computes positions and velocities in a synchronized manner. Nevertheless, setting {{TAG\|MDALGO\|1}} can be useful when studying particle redistributions under a temperature gradient.
	*The Müller-Plathe method can be utilized in the canonical ensemble. In the canonical ensemble, the thermal conductivity can not be measured because the energy is not conserved. Still, it can be useful to study a material's properties with a temperature gradient under canonical conditions.}}		*The Müller-Plathe method can be utilized in the canonical ensemble. In the canonical ensemble, the thermal conductivity can not be measured because the energy is not conserved. Still, it can be useful to study a material's properties with a temperature gradient under canonical conditions.}}
	The behavior of the simulation is controlled via the following parameters defined in the {{FILE\|INCAR}} file:		The behavior of the simulation is controlled via the following parameters defined in the {{FILE\|INCAR}} file:

Csheldon at 08:28, 22 October 2025

2025-10-22T08:28:23Z

← Older revision		Revision as of 08:28, 22 October 2025
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	There are two components of the thermal conductivity, the [[~~Transport_coefficients_including_electron-phonon_scattering#Thermoelectric_coefficients_and_the_ZT_figure_of_merit~~ \| electronic]] <math>\kappa_e</math> and the [[Müller-Plathe method \| lattice ]] <math>\kappa_l</math>, which we call <math>\lambda</math> here. The lattice thermal conductivity <math>\lambda</math> can be obtained by Fourier's law		There are two components of the thermal conductivity, the [[Electronic transport coefficients \| electronic]] <math>\kappa_e</math> and the [[Müller-Plathe method \| lattice ]] <math>\kappa_l</math>, which we call <math>\lambda</math> here. The lattice thermal conductivity <math>\lambda</math> can be obtained by Fourier's law

	<math>		<math>

Csheldon at 15:15, 20 October 2025

2025-10-20T15:15:45Z

← Older revision		Revision as of 15:15, 20 October 2025
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	There are two components of the thermal conductivity, the [[~~Electronic_transport_coefficients~~#~~Transport_coefficients~~ \| electronic]] <math>\kappa_e</math> and the [[Müller-Plathe method \| lattice ]] <math>\kappa_l</math>, which we call <math>\lambda</math> here. The lattice thermal conductivity <math>\lambda</math> can be obtained by Fourier's law		There are two components of the thermal conductivity, the [[Transport_coefficients_including_electron-phonon_scattering#Thermoelectric_coefficients_and_the_ZT_figure_of_merit \| electronic]] <math>\kappa_e</math> and the [[Müller-Plathe method \| lattice ]] <math>\kappa_l</math>, which we call <math>\lambda</math> here. The lattice thermal conductivity <math>\lambda</math> can be obtained by Fourier's law

	<math>		<math>

Csheldon at 15:13, 20 October 2025

2025-10-20T15:13:24Z

← Older revision		Revision as of 15:13, 20 October 2025
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	The thermal conductivity <math>\lambda</math> can be obtained by Fourier's law		There are two components of the thermal conductivity, the [[Electronic_transport_coefficients#Transport_coefficients \| electronic]] <math>\kappa_e</math> and the [[Müller-Plathe method \| lattice ]] <math>\kappa_l</math>, which we call <math>\lambda</math> here. The lattice thermal conductivity <math>\lambda</math> can be obtained by Fourier's law

	<math>		<math>
Line 7,749:		Line 7,749:
	{{TAG\|FMP_SNUMBER}},		{{TAG\|FMP_SNUMBER}},
	{{TAG\|FMP_SWAPNUM}},		{{TAG\|FMP_SWAPNUM}},
	{{TAG\|FMP_PERIOD}}		{{TAG\|FMP_PERIOD}},
			[[Electronic transport coefficients]]

	== References ==		== References ==

	[[Category:Howto]][[Category:Molecular dynamics]][[Category:Ensemble properties]]		[[Category:Howto]][[Category:Molecular dynamics]][[Category:Ensemble properties]]

Singraber at 12:08, 17 October 2025

2025-10-17T12:08:37Z

← Older revision		Revision as of 12:08, 17 October 2025
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	\| style="text-align: center;"\| thermostats \|\| style="text-align: center;"\| tags		\| style="text-align: center;"\| thermostats \|\| style="text-align: center;"\| tags
	\|-		\|-
	\| style="text-align: center;"\| [[Langevin thermostat]] \|\| style="text-align: center;"\| {{TAGO\|MDALGO\|3}} and {{~~TAG~~\|LANGEVIN_GAMMA~~}}=~~NTYP×0		\| style="text-align: center;"\| [[Langevin thermostat]] \|\| style="text-align: center;"\| {{TAGO\|MDALGO\|3}} and {{TAGO\|LANGEVIN_GAMMA\|NTYP×0.0}}
	\|-		\|-
	\| style="text-align: center;"\| [[Andersen thermostat]] \|\| style="text-align: center;"\| {{TAGO\|MDALGO\|1}} and {{TAGO\|ANDERSEN_PROB\|0.0}}		\| style="text-align: center;"\| [[Andersen thermostat]] \|\| style="text-align: center;"\| {{TAGO\|MDALGO\|1}} and {{TAGO\|ANDERSEN_PROB\|0.0}}

Jona: Created page with "The thermal conductivity $\lambda$ can be obtained by Fourier's law $\mathbf{J} = -\lambda \nabla T$ , where $\mathbf{J}$ is the heat-flux vector and $\nabla T=\partial T/\partial \mathbf{a}_i$ is the temperature gradient. In reverse nonequilibrium molecular dynamics proposed by Müller-Plathe{{Cite|mueller-plathe:jcp:1997}}, a temperature gradient ( $\partial T/\partial \mathbf{a}_i$ ) along selected lattice axi..."

2024-12-18T10:16:55Z

Created page with "The thermal conductivity <math>\lambda</math> can be obtained by Fourier's law <math> \mathbf{J} = -\lambda \nabla T </math>, where <math>\mathbf{J}</math> is the heat-flux vector and <math> \nabla T=\partial T/\partial \mathbf{a}_i</math> is the temperature gradient. In reverse nonequilibrium molecular dynamics proposed by Müller-Plathe{{Cite|mueller-plathe:jcp:1997}}, a temperature gradient (<math>\partial T/\partial \mathbf{a}_i </math>) along selected lattice axi..."

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