DFT-D4 - Revision history

Ftran at 14:44, 6 March 2025

2025-03-06T14:44:19Z

← Older revision		Revision as of 14:44, 6 March 2025
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	It approximates the vdW interactions considering only the structure of the system which allows for a fast computation.		It approximates the vdW interactions considering only the structure of the system which allows for a fast computation.
	Since every functional has different interactions between atoms, DFT-D4 tailors its adjustable parameters to the functional.		Since every functional has different interactions between atoms, DFT-D4 tailors its adjustable parameters to the functional.

			For more information regarding these parameters, please refer to the DFT-D4 paper.{{cite\|caldeweyher:pccp:2020}}

	== Usage ==		== Usage ==
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	* {{TAG\|VDW_S6}}, {{TAG\|VDW_S8}} determine the strength of the dipole-dipole and dipole-quadrupole interaction.		* {{TAG\|VDW_S6}}, {{TAG\|VDW_S8}} determine the strength of the dipole-dipole and dipole-quadrupole interaction.
	* {{TAG\|VDW_A1}}, {{TAG\|VDW_A2}} are scaling constants in the Becke-Johnson damping.		* {{TAG\|VDW_A1}}, {{TAG\|VDW_A2}} are scaling constants in the Becke-Johnson damping.

	~~For more information regarding these parameters, please refer to the DFT-D4 paper.{{cite\|caldeweyher:pccp:2020}}~~

	== References ==		== References ==

Huebsch at 10:39, 14 June 2024

2024-06-14T10:39:26Z

← Older revision		Revision as of 10:39, 14 June 2024
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	DFT-D4 is an external package maintained by the Grimme group that can be [[Makefile.include#DFT-D4_.28optional.29\|linked to VASP]].		DFT-D4 is an external package maintained by the Grimme group that can be [[Makefile.include#DFT-D4_.28optional.29\|linked to VASP]].
	Read the [https://dftd4.readthedocs.io/en/latest/ documentation] for more information about this package.		Read the [https://dftd4.readthedocs.io/en/latest/ documentation] for more information about this package.
	DFT-D4 adds van-der-Waals (vdW) interactions to DFT because they are not included in most exchange-correlation functionals.		DFT-D4 adds [[:Category:Van der Waals functionals\|van-der-Waals (vdW) interactions]] to DFT because they are not included in most exchange-correlation functionals.
	It approximates the vdW interactions considering only the structure of the system which allows for a fast computation.		It approximates the vdW interactions considering only the structure of the system which allows for a fast computation.
	Since every functional has different interactions between atoms, DFT-D4 tailors its adjustable parameters to the functional.		Since every functional has different interactions between atoms, DFT-D4 tailors its adjustable parameters to the functional.

Huebsch: /* Usage */

2024-06-14T10:38:30Z

Usage

← Older revision		Revision as of 10:38, 14 June 2024
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	Subsequently, DFT-D4 maps this name of the functional to optimized settings for the adjustable parameters of the vdW interaction.		Subsequently, DFT-D4 maps this name of the functional to optimized settings for the adjustable parameters of the vdW interaction.
	VASP uses these parameters to compute the DFT-D4 energies, forces, and stresses in every ionic step and adds them to the corresponding DFT terms.		VASP uses these parameters to compute the DFT-D4 energies, forces, and stresses in every ionic step and adds them to the corresponding DFT terms.
	As a result, you can relax structures or run MD simulations with an approximate treatment of vdW interactions.		As a result, you can relax structures or run [[MD\|MD simulations]] with an approximate treatment of vdW interactions.
	{{NB\|warning\|Below, we explain how to tweak the parameters of DFT-D4. Typically, you should not modify them unless you have a very good reason, e.g., because the interface is not implemented for the exchange-correlation functional you use.}}		{{NB\|warning\|Below, we explain how to tweak the parameters of DFT-D4. Typically, you should not modify them unless you have a very good reason, e.g., because the interface is not implemented for the exchange-correlation functional you use.}}

Schlipf: /* Usage */

2024-06-13T20:10:32Z

Usage

← Older revision		Revision as of 20:10, 13 June 2024
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	In most cases, it is sufficient to set {{TAG\|IVDW}}=13 in the {{FILE\|INCAR}} file if VASP was [[Makefile.include#DFT-D4_.28optional.29\|compiled and linked to DFT-D4]].		In most cases, it is sufficient to set {{TAG\|IVDW}}=13 in the {{FILE\|INCAR}} file if VASP was [[Makefile.include#DFT-D4_.28optional.29\|compiled and linked to DFT-D4]].
	Internally, VASP passes the name of the used exchange-correlation functional to DFT-D4.		Internally, VASP passes the name of the used exchange-correlation functional to DFT-D4.
	DFT-D4 ~~internally~~ maps ~~the~~ name of ~~functionals~~ to optimized settings for the adjustable parameters.		Subsequently, DFT-D4 maps this name of the functional to optimized settings for the adjustable parameters of the vdW interaction.
	VASP uses these parameters to compute the DFT-D4 energies, forces, and stresses in every ionic step and adds them to the corresponding DFT terms.		VASP uses these parameters to compute the DFT-D4 energies, forces, and stresses in every ionic step and adds them to the corresponding DFT terms.
	As a result, you can relax structures or run MD simulations with an approximate treatment of vdW interactions.		As a result, you can relax structures or run MD simulations with an approximate treatment of vdW interactions.

Schlipf at 20:08, 13 June 2024

2024-06-13T20:08:44Z

← Older revision		Revision as of 20:08, 13 June 2024
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	[[Makefile.include#DFT-D4_.28optional.29\|Linking to DFT-D4]]		[[Makefile.include#DFT-D4_.28optional.29\|Linking to DFT-D4]]

	[[Category:Exchange-correlation functionals]][[Category:Van der Waals functionals]][[Category:~~How-to~~]]		[[Category:Exchange-correlation functionals]][[Category:Van der Waals functionals]][[Category:Howto]]

Schlipf: /* Usage */

2024-06-13T20:07:03Z

Usage

← Older revision		Revision as of 20:07, 13 June 2024
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	In most cases, it is sufficient to set {{TAG\|IVDW}}=13 in the {{FILE\|INCAR}} file if VASP was [[Makefile.include#DFT-D4_.28optional.29\|compiled and linked to DFT-D4]].		In most cases, it is sufficient to set {{TAG\|IVDW}}=13 in the {{FILE\|INCAR}} file if VASP was [[Makefile.include#DFT-D4_.28optional.29\|compiled and linked to DFT-D4]].
	Internally, VASP passes the name of the used exchange-correlation functional to DFT-D4.		Internally, VASP passes the name of the used exchange-correlation functional to DFT-D4.
	~~Based on this,~~ DFT-D4 internally maps the name of functionals to optimized settings for the adjustable parameters.		DFT-D4 internally maps the name of functionals to optimized settings for the adjustable parameters.
	VASP uses these parameters to compute the DFT-D4 energies, forces, and stresses in every ionic step and adds them to the corresponding DFT terms.		VASP uses these parameters to compute the DFT-D4 energies, forces, and stresses in every ionic step and adds them to the corresponding DFT terms.
	As a result, you can relax structures or run MD simulations with an approximate treatment of vdW interactions.		As a result, you can relax structures or run MD simulations with an approximate treatment of vdW interactions.

Schlipf at 20:06, 13 June 2024

2024-06-13T20:06:26Z

← Older revision		Revision as of 20:06, 13 June 2024
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	== Usage ==		== Usage ==

	In most cases, it is sufficient to set {{TAG\|IVDW}}=13 in the {{FILE\|INCAR}} file if VASP was compiled and linked to DFT-D4.		In most cases, it is sufficient to set {{TAG\|IVDW}}=13 in the {{FILE\|INCAR}} file if VASP was [[Makefile.include#DFT-D4_.28optional.29\|compiled and linked to DFT-D4]].
	Internally, VASP passes the name of the used exchange-correlation functional to DFT-D4.		Internally, VASP passes the name of the used exchange-correlation functional to DFT-D4.
	Based on this, DFT-D4 internally maps the name of functionals to optimized settings for the adjustable parameters.		Based on this, DFT-D4 internally maps the name of functionals to optimized settings for the adjustable parameters.

Schlipf at 20:05, 13 June 2024

2024-06-13T20:05:35Z

← Older revision		Revision as of 20:05, 13 June 2024
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	DFT-D4 is an external package maintained by the Grimme group that can be [[Makefile.include#DFT-D4_.28optional.29\|linked to VASP]].		DFT-D4 is an external package maintained by the Grimme group that can be [[Makefile.include#DFT-D4_.28optional.29\|linked to VASP]].
	Read the [https://dftd4.readthedocs.io/en/latest/ documentation] for more information about this package.		Read the [https://dftd4.readthedocs.io/en/latest/ documentation] for more information about this package.
			DFT-D4 adds van-der-Waals (vdW) interactions to DFT because they are not included in most exchange-correlation functionals.
			It approximates the vdW interactions considering only the structure of the system which allows for a fast computation.
			Since every functional has different interactions between atoms, DFT-D4 tailors its adjustable parameters to the functional.

	== Usage ==		== Usage ==

	In ~~general~~, VASP passes the used exchange-correlation functional to DFT-D4.		In most cases, it is sufficient to set {{TAG\|IVDW}}=13 in the {{FILE\|INCAR}} file if VASP was compiled and linked to DFT-D4.
	DFT-D4 ~~decides on~~ the ~~optimal choice~~ of ~~parameters~~ for the ~~specific functional~~.		Internally, VASP passes the name of the used exchange-correlation functional to DFT-D4.
	~~Typically~~, ~~you do not need~~ to ~~modify~~ the ~~parameters~~ of ~~the interaction~~.		Based on this, DFT-D4 internally maps the name of functionals to optimized settings for the adjustable parameters.
	~~If you want~~ to ~~or if~~ DFT-D4 ~~does~~ not ~~implement specific parameters~~ for the functional,		VASP uses these parameters to compute the DFT-D4 energies, forces, and stresses in every ionic step and adds them to the corresponding DFT terms.
	~~set~~ the following ~~parameters~~ in the {{FILE\|INCAR}} file:		As a result, you can relax structures or run MD simulations with an approximate treatment of vdW interactions.
			{{NB\|warning\|Below, we explain how to tweak the parameters of DFT-D4. Typically, you should not modify them unless you have a very good reason, e.g., because the interface is not implemented for the exchange-correlation functional you use.}}

			VASP allows setting the following tags in the {{FILE\|INCAR}} file to change the strength of the vdW interaction.

	* {{TAG\|VDW_S6}}, {{TAG\|VDW_S8}} determine the strength of the dipole-dipole and dipole-quadrupole interaction.		* {{TAG\|VDW_S6}}, {{TAG\|VDW_S8}} determine the strength of the dipole-dipole and dipole-quadrupole interaction.
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	== Related tags and articles ==		== Related tags and articles ==
			{{TAG\|IVDW}},
	{{TAG\|VDW_S6}},		{{TAG\|VDW_S6}},
	{{TAG\|VDW_S8}},		{{TAG\|VDW_S8}},

Schlipf at 19:47, 13 June 2024

2024-06-13T19:47:41Z

← Older revision		Revision as of 19:47, 13 June 2024
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	[[Makefile.include#DFT-D4_.28optional.29\|Linking to DFT-D4]]		[[Makefile.include#DFT-D4_.28optional.29\|Linking to DFT-D4]]

	[[Category:Exchange-correlation functionals]][[Category:Van der Waals functionals]]		[[Category:Exchange-correlation functionals]][[Category:Van der Waals functionals]][[Category:How-to]]

Schlipf at 19:47, 13 June 2024

2024-06-13T19:47:17Z

← Older revision		Revision as of 19:47, 13 June 2024
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	For more information regarding these parameters, please refer to the DFT-D4 paper.{{cite\|caldeweyher:pccp:2020}}		For more information regarding these parameters, please refer to the DFT-D4 paper.{{cite\|caldeweyher:pccp:2020}}

			== References ==
			<references/>

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