ELPH TRANSPORT DRIVER - Revision history

Singraber at 08:08, 24 October 2025

2025-10-24T08:08:47Z

← Older revision		Revision as of 08:08, 24 October 2025
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	<math>\mu</math> the [[Chemical potential in electron-phonon interactions \| chemical potential]], and <math>f^0</math> the Fermi–Dirac distribution.		<math>\mu</math> the [[Chemical potential in electron-phonon interactions \| chemical potential]], and <math>f^0</math> the Fermi–Dirac distribution.

	; {{~~TAGO~~\|ELPH_TRANSPORT_DRIVER\|1\|op==}}		; {{TAG\|ELPH_TRANSPORT_DRIVER\|1\|op==}}
	: The discretized Onsager coefficient is evaluated as		: The discretized Onsager coefficient is evaluated as
	::<math>		::<math>
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	:with <math>\epsilon_k = \epsilon_\text{min}+(k-1)\Delta \epsilon,\;\; k=1,\dots,N</math> and <math>\Delta \epsilon = \tfrac{\epsilon_\text{max}-\epsilon_\text{min}}{N-1}</math> and <math>\epsilon_\text{min}</math>={{TAG\|ELPH_TRANSPORT_EMIN}} and <math>\epsilon_\text{max}</math>={{TAG\|ELPH_TRANSPORT_EMAX}} or alternatively both <math>\epsilon_\text{min}</math> and <math>\epsilon_\text{max}</math> are set by {{TAG\|ELPH_TRANSPORT_DFERMI_TOL}}, <math>w_k</math> the weights due to the Simpson integration rule and N={{TAG\|TRANSPORT_NEDOS}}.		:with <math>\epsilon_k = \epsilon_\text{min}+(k-1)\Delta \epsilon,\;\; k=1,\dots,N</math> and <math>\Delta \epsilon = \tfrac{\epsilon_\text{max}-\epsilon_\text{min}}{N-1}</math> and <math>\epsilon_\text{min}</math>={{TAG\|ELPH_TRANSPORT_EMIN}} and <math>\epsilon_\text{max}</math>={{TAG\|ELPH_TRANSPORT_EMAX}} or alternatively both <math>\epsilon_\text{min}</math> and <math>\epsilon_\text{max}</math> are set by {{TAG\|ELPH_TRANSPORT_DFERMI_TOL}}, <math>w_k</math> the weights due to the Simpson integration rule and N={{TAG\|TRANSPORT_NEDOS}}.

	; {{~~TAGO~~\|ELPH_TRANSPORT_DRIVER\|2\|op==}}		; {{TAG\|ELPH_TRANSPORT_DRIVER\|2\|op==}}
	: Use Gauss-Legendre integration to evaluate the Onsager coefficients. The convergence of the integral can be checked by performing a convergence study with respect to N={{TAG\|TRANSPORT_NEDOS}} alone. In this case the Onsager coefficients are evaluated using the following discretization		: Use Gauss-Legendre integration to evaluate the Onsager coefficients. The convergence of the integral can be checked by performing a convergence study with respect to N={{TAG\|TRANSPORT_NEDOS}} alone. In this case the Onsager coefficients are evaluated using the following discretization
	::<math>		::<math>

Csheldon at 14:18, 23 October 2025

2025-10-23T14:18:44Z

← Older revision		Revision as of 14:18, 23 October 2025
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	----		----
	The Onsager coefficients can be computed using either of the options ~~bellow~~, each with its own advantages and disadvantages.		The Onsager coefficients can be computed using either of the options below, each with its own advantages and disadvantages.
	They are defined as		They are defined as
	:<math>		:<math>
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	</math>		</math>
	where <math>\mathcal{T}(\epsilon)</math> is the [[Electronic_transport_coefficients#Transport_distribution_function \| transport distribution function]],		where <math>\mathcal{T}(\epsilon)</math> is the [[Electronic_transport_coefficients#Transport_distribution_function \| transport distribution function]],
	<math>\mu</math> the chemical potential, and <math>f^0</math> the Fermi–Dirac distribution.		<math>\mu</math> the [[Chemical potential in electron-phonon interactions \| chemical potential]], and <math>f^0</math> the Fermi–Dirac distribution.

	; {{TAGO\|ELPH_TRANSPORT_DRIVER\|1\|op==}}		; {{TAGO\|ELPH_TRANSPORT_DRIVER\|1\|op==}}

Csheldon at 14:17, 23 October 2025

2025-10-23T14:17:30Z

← Older revision		Revision as of 14:17, 23 October 2025
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	They are defined as		They are defined as
	:<math>		:<math>
	L_{ij} = \int d\epsilon \, \~~sigma~~(\epsilon) \,		L_{ij} = \int d\epsilon \, \mathcal{T}(\epsilon) \,
	(\epsilon-\mu)^{i+j-2}		(\epsilon-\mu)^{i+j-2}
	\left( -\frac{\partial f^0}{\partial \epsilon} \right),		\left( -\frac{\partial f^0}{\partial \epsilon} \right),
	</math>		</math>
	where <math>\~~sigma~~(\epsilon)</math> is the transport distribution function,		where <math>\mathcal{T}(\epsilon)</math> is the [[Electronic_transport_coefficients#Transport_distribution_function \| transport distribution function]],
	<math>\mu</math> the chemical potential, and <math>f^0</math> the Fermi–Dirac distribution.		<math>\mu</math> the chemical potential, and <math>f^0</math> the Fermi–Dirac distribution.

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	::<math>		::<math>
	L_{ij} \;\approx\; \sum_{k=1}^{N} w_k \;		L_{ij} \;\approx\; \sum_{k=1}^{N} w_k \;
	\~~sigma~~(\epsilon_k)\;		\mathcal{T}(\epsilon_k)\;
	(\epsilon_k - \~~eta~~)^{\,i+j-2}\;		(\epsilon_k - \mu)^{\,i+j-2}\;
	\left( -\frac{\partial f^0}{\partial \epsilon} \right).		\left( -\frac{\partial f^0}{\partial \epsilon} \right).
	</math>		</math>
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	w_k \,		w_k \,
	\left( \frac{k_B T}{-e} \ln \frac{1+x_k}{1-x_k} \right)^{i+j-2}		\left( \frac{k_B T}{-e} \ln \frac{1+x_k}{1-x_k} \right)^{i+j-2}
	\~~sigma~~\!\left(\~~eta~~ + k_B T \ln\frac{1+x_k}{1-x_k}\right),		\mathcal{T}\!\left(\mu + k_B T \ln\frac{1+x_k}{1-x_k}\right),
	</math>		</math>
	:with <math>w_k</math> and <math>x_k</math> the weights and abcissae of the Gauss-Legendre quadrature rule.		:with <math>w_k</math> and <math>x_k</math> the weights and abcissae of the Gauss-Legendre quadrature rule.

Miranda.henrique at 15:19, 21 October 2025

2025-10-21T15:19:59Z

← Older revision		Revision as of 15:19, 21 October 2025
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	; {{TAGO\|ELPH_TRANSPORT_DRIVER\|1\|op==}}		; {{TAGO\|ELPH_TRANSPORT_DRIVER\|1\|op==}}
	: ~~Use a linear grid of energies~~ with {{~~TAG\|TRANSPORT_NEDOS~~}} ~~in the interval determined by~~ {{TAG\|~~ELPH_TRANSPORT_DFERMI_TOL~~}} or {{TAG\|~~ELPH_TRANSPORT_EMIN~~}} and {{TAG\|~~ELPH_TRANSPORT_EMAX~~}} ~~and~~ the Simpson integration rule ~~to evaluate the Onsager coefficients~~.		: The discretized Onsager coefficient is evaluated as
			::<math>
			L_{ij} \;\approx\; \sum_{k=1}^{N} w_k \;
			\sigma(\epsilon_k)\;
			(\epsilon_k - \eta)^{\,i+j-2}\;
			\left( -\frac{\partial f^0}{\partial \epsilon} \right).
			</math>
			:with <math>\epsilon_k = \epsilon_\text{min}+(k-1)\Delta \epsilon,\;\; k=1,\dots,N</math> and <math>\Delta \epsilon = \tfrac{\epsilon_\text{max}-\epsilon_\text{min}}{N-1}</math> and <math>\epsilon_\text{min}</math>={{TAG\|ELPH_TRANSPORT_EMIN}} and <math>\epsilon_\text{max}</math>={{TAG\|ELPH_TRANSPORT_EMAX}} or alternatively both <math>\epsilon_\text{min}</math> and <math>\epsilon_\text{max}</math> are set by {{TAG\|ELPH_TRANSPORT_DFERMI_TOL}}, <math>w_k</math> the weights due to the Simpson integration rule and N={{TAG\|TRANSPORT_NEDOS}}.

	; {{TAGO\|ELPH_TRANSPORT_DRIVER\|2\|op==}}		; {{TAGO\|ELPH_TRANSPORT_DRIVER\|2\|op==}}
	: Use Gauss-Legendre integration to evaluate the Onsager coefficients. The convergence of the integral can be checked by performing a convergence study with respect to {{TAG\|TRANSPORT_NEDOS}} alone.		: Use Gauss-Legendre integration to evaluate the Onsager coefficients. The convergence of the integral can be checked by performing a convergence study with respect to N={{TAG\|TRANSPORT_NEDOS}} alone. In this case the Onsager coefficients are evaluated using the following discretization
			::<math>
			L_{ij} \;\approx\; \tfrac{1}{2} \sum_{k=1}^N
			w_k \,
			\left( \frac{k_B T}{-e} \ln \frac{1+x_k}{1-x_k} \right)^{i+j-2}
			\sigma\!\left(\eta + k_B T \ln\frac{1+x_k}{1-x_k}\right),
			</math>
			:with <math>w_k</math> and <math>x_k</math> the weights and abcissae of the Gauss-Legendre quadrature rule.

	==Related tags and articles==		==Related tags and articles==

Mani: Fix default value

2025-10-21T15:18:53Z

Fix default value

← Older revision		Revision as of 15:18, 21 October 2025
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	{{DISPLAYTITLE:ELPH_TRANSPORT_DRIVER}}		{{DISPLAYTITLE:ELPH_TRANSPORT_DRIVER}}
	{{TAGDEF\|ELPH_TRANSPORT_DRIVER\|[integer]\|~~{{TAG\|ELPH_TRANSPORT_DRIVER}}~~}}		{{TAGDEF\|ELPH_TRANSPORT_DRIVER\|[integer]\|2}}

	Description: choose method to compute the Onsager coefficients, which are then used to compute the transport coefficients.		Description: choose method to compute the Onsager coefficients, which are then used to compute the transport coefficients.

Miranda.henrique at 11:17, 12 September 2025

2025-09-12T11:17:36Z

← Older revision		Revision as of 11:17, 12 September 2025
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	----		----
	The ~~transport~~ coefficients can be computed using either of the options bellow, each with its own advantages and disadvantages.		The Onsager coefficients can be computed using either of the options bellow, each with its own advantages and disadvantages.
			They are defined as
			:<math>
			L_{ij} = \int d\epsilon \, \sigma(\epsilon) \,
			(\epsilon-\mu)^{i+j-2}
			\left( -\frac{\partial f^0}{\partial \epsilon} \right),
			</math>
			where <math>\sigma(\epsilon)</math> is the transport distribution function,
			<math>\mu</math> the chemical potential, and <math>f^0</math> the Fermi–Dirac distribution.

	; {{TAGO\|ELPH_TRANSPORT_DRIVER\|1\|op==}}		; {{TAGO\|ELPH_TRANSPORT_DRIVER\|1\|op==}}

Mani: Add availability notice

2025-01-17T14:26:56Z

Add availability notice

← Older revision		Revision as of 14:26, 17 January 2025
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	Description: choose method to compute the Onsager coefficients, which are then used to compute the transport coefficients.		Description: choose method to compute the Onsager coefficients, which are then used to compute the transport coefficients.
			{{Available\|6.5.0}}

	----		----

Mani: /* Related tags and articles */ Add transport tag to related info

2024-12-20T15:12:10Z

Related tags and articles: Add transport tag to related info

← Older revision		Revision as of 15:12, 20 December 2024
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	* [[Transport coefficients including electron-phonon scattering\|Transport calculations]]		* [[Transport coefficients including electron-phonon scattering\|Transport calculations]]
	* {{TAG\|ELPH_RUN}}		* {{TAG\|ELPH_RUN}}
			* {{TAG\|ELPH_TRANSPORT}}
	* {{TAG\|TRANSPORT_NEDOS}}		* {{TAG\|TRANSPORT_NEDOS}}
	* {{TAG\|ELPH_TRANSPORT_DFERMI_TOL}}		* {{TAG\|ELPH_TRANSPORT_DFERMI_TOL}}

Mani: Add related info and categories

2024-12-19T15:46:22Z

Add related info and categories

← Older revision		Revision as of 15:46, 19 December 2024
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	; {{TAGO\|ELPH_TRANSPORT_DRIVER\|2\|op==}}		; {{TAGO\|ELPH_TRANSPORT_DRIVER\|2\|op==}}
	: Use Gauss-Legendre integration to evaluate the Onsager coefficients. The convergence of the integral can be checked by performing a convergence study with respect to {{TAG\|TRANSPORT_NEDOS}} alone.		: Use Gauss-Legendre integration to evaluate the Onsager coefficients. The convergence of the integral can be checked by performing a convergence study with respect to {{TAG\|TRANSPORT_NEDOS}} alone.

			==Related tags and articles==
			* [[Transport coefficients including electron-phonon scattering\|Transport calculations]]
			* {{TAG\|ELPH_RUN}}
			* {{TAG\|TRANSPORT_NEDOS}}
			* {{TAG\|ELPH_TRANSPORT_DFERMI_TOL}}
			* {{TAG\|ELPH_TRANSPORT_EMIN}}
			* {{TAG\|ELPH_TRANSPORT_EMAX}}

			[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]

Mani: Remove elph release banner

2024-12-18T14:29:32Z

Remove elph release banner

← Older revision		Revision as of 14:29, 18 December 2024
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	~~{{elph_release}}~~
	{{DISPLAYTITLE:ELPH_TRANSPORT_DRIVER}}		{{DISPLAYTITLE:ELPH_TRANSPORT_DRIVER}}
	{{TAGDEF\|ELPH_TRANSPORT_DRIVER\|[integer]\|{{TAG\|ELPH_TRANSPORT_DRIVER}}}}		{{TAGDEF\|ELPH_TRANSPORT_DRIVER\|[integer]\|{{TAG\|ELPH_TRANSPORT_DRIVER}}}}

← Older revision		Revision as of 15:12, 20 December 2024
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	* [[Transport coefficients including electron-phonon scattering\|Transport calculations]]		* [[Transport coefficients including electron-phonon scattering\|Transport calculations]]
	* {{TAG\|ELPH_RUN}}		* {{TAG\|ELPH_RUN}}
			* {{TAG\|ELPH_TRANSPORT}}
	* {{TAG\|TRANSPORT_NEDOS}}		* {{TAG\|TRANSPORT_NEDOS}}
	* {{TAG\|ELPH_TRANSPORT_DFERMI_TOL}}		* {{TAG\|ELPH_TRANSPORT_DFERMI_TOL}}

← Older revision		Revision as of 15:46, 19 December 2024
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	; {{TAGO\|ELPH_TRANSPORT_DRIVER\|2\|op==}}		; {{TAGO\|ELPH_TRANSPORT_DRIVER\|2\|op==}}
	: Use Gauss-Legendre integration to evaluate the Onsager coefficients. The convergence of the integral can be checked by performing a convergence study with respect to {{TAG\|TRANSPORT_NEDOS}} alone.		: Use Gauss-Legendre integration to evaluate the Onsager coefficients. The convergence of the integral can be checked by performing a convergence study with respect to {{TAG\|TRANSPORT_NEDOS}} alone.

			==Related tags and articles==
			* [[Transport coefficients including electron-phonon scattering\|Transport calculations]]
			* {{TAG\|ELPH_RUN}}
			* {{TAG\|TRANSPORT_NEDOS}}
			* {{TAG\|ELPH_TRANSPORT_DFERMI_TOL}}
			* {{TAG\|ELPH_TRANSPORT_EMIN}}
			* {{TAG\|ELPH_TRANSPORT_EMAX}}

			[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]