Category:Van der Waals functionals - Revision history

Ftran at 16:44, 5 March 2026

2026-03-05T16:44:55Z

← Older revision		Revision as of 16:44, 5 March 2026
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	*[[DFT-D2]]{{cite\|grimme:jcc:06}}		*[[DFT-D2]]{{cite\|grimme:jcc:06}}
	*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}		*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}
	*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as [[Makefile.include#simple-DFT-D3_.28optional.29\|external package]])		*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as [[Makefile.include#DFT-D4 and simple-DFT-D3_.28optional.29\|external package]])
	*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}}{{cite\|dftd4_1}}{{cite\|dftd4_2}} (available as of VASP.6.2 as [[Makefile.include#DFT-~~D4_~~.28optional.29\|external package]])		*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}}{{cite\|dftd4_1}}{{cite\|dftd4_2}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4 and simple-DFT-D3_.28optional.29\|external package]])
	*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}		*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}
	*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}		*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}

Ftran: /* Atom-pairwise methods */

2026-02-06T15:40:54Z

Atom-pairwise methods

← Older revision		Revision as of 15:40, 6 February 2026
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	*[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]]{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}}		*[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]]{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}}
	*[[Self-consistent screening in Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:12}}		*[[Self-consistent screening in Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:12}}
	*[[LIBMBD_METHOD\|Library libMBD of many-body dispersion methods]]{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}		*[[LIBMBD_METHOD\|Library libMBD of many-body dispersion methods]]{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}} (available as of VASP.6.4.3 as [[Makefile.include#libMBD_.28optional.29\|external package]])
	*[[DDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}}		*[[DDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}}
	<div style="clear:both;"></div>		<div style="clear:both;"></div>

Ftran at 15:36, 6 February 2026

2026-02-06T15:36:52Z

← Older revision		Revision as of 15:36, 6 February 2026
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	*[[DFT-D2]]{{cite\|grimme:jcc:06}}		*[[DFT-D2]]{{cite\|grimme:jcc:06}}
	*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}		*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}
	*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as external package)		*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as [[Makefile.include#simple-DFT-D3_.28optional.29\|external package]])
	*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}}{{cite\|dftd4_1}}{{cite\|dftd4_2}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])		*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}}{{cite\|dftd4_1}}{{cite\|dftd4_2}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])
	*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}		*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}

Ftran at 14:47, 6 February 2026

2026-02-06T14:47:20Z

← Older revision		Revision as of 14:47, 6 February 2026
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	*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}		*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}
	*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as external package)		*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as external package)
	*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])		*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}}{{cite\|dftd4_1}}{{cite\|dftd4_2}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])
	*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}		*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}
	*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}		*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}

Ftran at 14:07, 6 February 2026

2026-02-06T14:07:01Z

← Older revision		Revision as of 14:07, 6 February 2026
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	*[[DFT-D2]]{{cite\|grimme:jcc:06}}		*[[DFT-D2]]{{cite\|grimme:jcc:06}}
	*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}		*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}
			*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as external package)
	*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])		*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])
			*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}
	*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}		*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}
	*[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]]{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}}		*[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]]{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}}
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	*[[LIBMBD_METHOD\|Library libMBD of many-body dispersion methods]]{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}		*[[LIBMBD_METHOD\|Library libMBD of many-body dispersion methods]]{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}
	*[[DDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}}		*[[DDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}}
	*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}
	<div style="clear:both;"></div>		<div style="clear:both;"></div>

Csheldon at 14:18, 27 February 2025

2025-02-27T14:18:23Z

← Older revision		Revision as of 14:18, 27 February 2025
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	== Types of approximations ==		== Types of approximations ==
	=== Atom-pairwise methods ===		=== Atom-pairwise methods ===
	[[File:Dft+d.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (purple arrows). All of these terms are pairwise. Adapted from Fig.2 in {{cite\|hermann:cr:2017}}.]]		[[File:Dft+d.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (purple arrows). All of these terms are pairwise. Adapted from Fig. 2 in Ref. {{cite\|hermann:cr:2017}}.]]
	They consist of a sum over the atoms pairs <math>A</math>-<math>B</math>:		They consist of a sum over the atoms pairs <math>A</math>-<math>B</math>:
	:<math>		:<math>
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	=== Many-body dispersion methods ===		=== Many-body dispersion methods ===
	[[File:Mbd.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) in many-body dispersions include the previously considered 2-body (pairwise) terms shown with purple arrows, in addition to the 3-, 4-, N-body dipole interaction terms shown with green arrows. Adapted from Fig.2 in {{cite\|hermann:cr:2017}}.]]		[[File:Mbd.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) in many-body dispersions include the previously considered 2-body (pairwise) terms shown with purple arrows, in addition to the 3-, 4-, N-body dipole interaction terms shown with green arrows. Adapted from Fig. 2 in Ref. {{cite\|hermann:cr:2017}}.]]
	These methods are based on the random-phase expression for the correlation energy, which is expressed as an integral over the frequency <math>\omega</math> involving the frequency-dependent polarizability <math>{\mathbf{A}}_{LR}</math>:		These methods are based on the random-phase expression for the correlation energy, which is expressed as an integral over the frequency <math>\omega</math> involving the frequency-dependent polarizability <math>{\mathbf{A}}_{LR}</math>:
	:<math>E_{\mathrm{c,disp}} = -\int_{\mathrm{FBZ}}\frac{d{\mathbf{k}}}{v_{\mathrm{FBZ}}} \int_0^{\infty} {\frac{d\omega}{2\pi}} \, {\mathrm{Tr}}\left \{ \mathrm{ln} \left ({\mathbf{1}}-{\mathbf{A}}^{(0)}_{LR}(\omega) {\mathbf{T}}_{LR}({\mathbf{k}}) \right ) \right \}.		:<math>E_{\mathrm{c,disp}} = -\int_{\mathrm{FBZ}}\frac{d{\mathbf{k}}}{v_{\mathrm{FBZ}}} \int_0^{\infty} {\frac{d\omega}{2\pi}} \, {\mathrm{Tr}}\left \{ \mathrm{ln} \left ({\mathbf{1}}-{\mathbf{A}}^{(0)}_{LR}(\omega) {\mathbf{T}}_{LR}({\mathbf{k}}) \right ) \right \}.
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	=== Nonlocal vdW-DF functionals ===		=== Nonlocal vdW-DF functionals ===
	[[File:Non_local_dft.png\|300px\|thumb\|Nonlocal DFT interaction (purple arrows) between pairwise dipole fluctuations in the density. Adapted from Fig.2 in {{cite\|hermann:cr:2017}}.]]		[[File:Non_local_dft.png\|300px\|thumb\|Nonlocal DFT interaction (purple arrows) between pairwise dipole fluctuations in the density. Adapted from Fig. 2 in Ref. {{cite\|hermann:cr:2017}}.]]
	These are density functionals that require a double spatial integration and are, therefore, nonlocal:		These are density functionals that require a double spatial integration and are, therefore, nonlocal:
	:<math>		:<math>

Csheldon at 14:17, 27 February 2025

2025-02-27T14:17:48Z

← Older revision		Revision as of 14:17, 27 February 2025
Line 7:		Line 7:
	== Types of approximations ==		== Types of approximations ==
	=== Atom-pairwise methods ===		=== Atom-pairwise methods ===
	[[File:Dft+d.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (purple arrows). All of these terms are pairwise. Adapted from {{cite\|hermann:cr:2017}}.]]		[[File:Dft+d.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (purple arrows). All of these terms are pairwise. Adapted from Fig.2 in {{cite\|hermann:cr:2017}}.]]
	They consist of a sum over the atoms pairs <math>A</math>-<math>B</math>:		They consist of a sum over the atoms pairs <math>A</math>-<math>B</math>:
	:<math>		:<math>
Line 25:		Line 25:

	=== Many-body dispersion methods ===		=== Many-body dispersion methods ===
	[[File:Mbd.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) in many-body dispersions include the previously considered 2-body (pairwise) terms shown with purple arrows, in addition to the 3-, 4-, N-body dipole interaction terms shown with green arrows. Adapted from {{cite\|hermann:cr:2017}}.]]		[[File:Mbd.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) in many-body dispersions include the previously considered 2-body (pairwise) terms shown with purple arrows, in addition to the 3-, 4-, N-body dipole interaction terms shown with green arrows. Adapted from Fig.2 in {{cite\|hermann:cr:2017}}.]]
	These methods are based on the random-phase expression for the correlation energy, which is expressed as an integral over the frequency <math>\omega</math> involving the frequency-dependent polarizability <math>{\mathbf{A}}_{LR}</math>:		These methods are based on the random-phase expression for the correlation energy, which is expressed as an integral over the frequency <math>\omega</math> involving the frequency-dependent polarizability <math>{\mathbf{A}}_{LR}</math>:
	:<math>E_{\mathrm{c,disp}} = -\int_{\mathrm{FBZ}}\frac{d{\mathbf{k}}}{v_{\mathrm{FBZ}}} \int_0^{\infty} {\frac{d\omega}{2\pi}} \, {\mathrm{Tr}}\left \{ \mathrm{ln} \left ({\mathbf{1}}-{\mathbf{A}}^{(0)}_{LR}(\omega) {\mathbf{T}}_{LR}({\mathbf{k}}) \right ) \right \}.		:<math>E_{\mathrm{c,disp}} = -\int_{\mathrm{FBZ}}\frac{d{\mathbf{k}}}{v_{\mathrm{FBZ}}} \int_0^{\infty} {\frac{d\omega}{2\pi}} \, {\mathrm{Tr}}\left \{ \mathrm{ln} \left ({\mathbf{1}}-{\mathbf{A}}^{(0)}_{LR}(\omega) {\mathbf{T}}_{LR}({\mathbf{k}}) \right ) \right \}.
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	=== Nonlocal vdW-DF functionals ===		=== Nonlocal vdW-DF functionals ===
	[[File:Non_local_dft.png\|300px\|thumb\|Nonlocal DFT interaction (purple arrows) between pairwise dipole fluctuations in the density. Adapted from {{cite\|hermann:cr:2017}}.]]		[[File:Non_local_dft.png\|300px\|thumb\|Nonlocal DFT interaction (purple arrows) between pairwise dipole fluctuations in the density. Adapted from Fig.2 in {{cite\|hermann:cr:2017}}.]]
	These are density functionals that require a double spatial integration and are, therefore, nonlocal:		These are density functionals that require a double spatial integration and are, therefore, nonlocal:
	:<math>		:<math>

Csheldon at 14:17, 27 February 2025

2025-02-27T14:17:07Z

← Older revision		Revision as of 14:17, 27 February 2025
Line 7:		Line 7:
	== Types of approximations ==		== Types of approximations ==
	=== Atom-pairwise methods ===		=== Atom-pairwise methods ===
	[[File:Dft+d.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (purple arrows). All of these terms are pairwise.]]		[[File:Dft+d.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (purple arrows). All of these terms are pairwise. Adapted from {{cite\|hermann:cr:2017}}.]]
	They consist of a sum over the atoms pairs <math>A</math>-<math>B</math>:		They consist of a sum over the atoms pairs <math>A</math>-<math>B</math>:
	:<math>		:<math>
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	=== Many-body dispersion methods ===		=== Many-body dispersion methods ===
	[[File:Mbd.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) in many-body dispersions include the previously considered 2-body (pairwise) terms shown with purple arrows, in addition to the 3-, 4-, N-body dipole interaction terms shown with green arrows.]]		[[File:Mbd.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) in many-body dispersions include the previously considered 2-body (pairwise) terms shown with purple arrows, in addition to the 3-, 4-, N-body dipole interaction terms shown with green arrows. Adapted from {{cite\|hermann:cr:2017}}.]]
	These methods are based on the random-phase expression for the correlation energy, which is expressed as an integral over the frequency <math>\omega</math> involving the frequency-dependent polarizability <math>{\mathbf{A}}_{LR}</math>:		These methods are based on the random-phase expression for the correlation energy, which is expressed as an integral over the frequency <math>\omega</math> involving the frequency-dependent polarizability <math>{\mathbf{A}}_{LR}</math>:
	:<math>E_{\mathrm{c,disp}} = -\int_{\mathrm{FBZ}}\frac{d{\mathbf{k}}}{v_{\mathrm{FBZ}}} \int_0^{\infty} {\frac{d\omega}{2\pi}} \, {\mathrm{Tr}}\left \{ \mathrm{ln} \left ({\mathbf{1}}-{\mathbf{A}}^{(0)}_{LR}(\omega) {\mathbf{T}}_{LR}({\mathbf{k}}) \right ) \right \}.		:<math>E_{\mathrm{c,disp}} = -\int_{\mathrm{FBZ}}\frac{d{\mathbf{k}}}{v_{\mathrm{FBZ}}} \int_0^{\infty} {\frac{d\omega}{2\pi}} \, {\mathrm{Tr}}\left \{ \mathrm{ln} \left ({\mathbf{1}}-{\mathbf{A}}^{(0)}_{LR}(\omega) {\mathbf{T}}_{LR}({\mathbf{k}}) \right ) \right \}.
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	=== Nonlocal vdW-DF functionals ===		=== Nonlocal vdW-DF functionals ===
	[[File:Non_local_dft.png\|300px\|thumb\|Nonlocal DFT interaction (purple arrows) between pairwise dipole fluctuations in the density.]]		[[File:Non_local_dft.png\|300px\|thumb\|Nonlocal DFT interaction (purple arrows) between pairwise dipole fluctuations in the density. Adapted from {{cite\|hermann:cr:2017}}.]]
	These are density functionals that require a double spatial integration and are, therefore, nonlocal:		These are density functionals that require a double spatial integration and are, therefore, nonlocal:
	:<math>		:<math>
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	== References ==		== References ==
	~~<references/>~~

	~~----~~

	[[Category:VASP\|van der Waals]][[Category:Exchange-correlation functionals]]		[[Category:VASP\|van der Waals]][[Category:Exchange-correlation functionals]]

Ftran at 13:07, 27 February 2025

2025-02-27T13:07:39Z

← Older revision		Revision as of 13:07, 27 February 2025
Line 36:		Line 36:

	=== Nonlocal vdW-DF functionals ===		=== Nonlocal vdW-DF functionals ===
	[[File:Non_local_dft.png\|300px\|thumb\|~~Non-local~~ DFT interaction (purple arrows) between pairwise dipole fluctuations in the density.]]		[[File:Non_local_dft.png\|300px\|thumb\|Nonlocal DFT interaction (purple arrows) between pairwise dipole fluctuations in the density.]]
	These are density functionals that require a double spatial integration and are, therefore, nonlocal:		These are density functionals that require a double spatial integration and are, therefore, nonlocal:
	:<math>		:<math>

Csheldon at 13:02, 27 February 2025

2025-02-27T13:02:58Z

← Older revision		Revision as of 13:02, 27 February 2025
Line 7:		Line 7:
	== Types of approximations ==		== Types of approximations ==
	=== Atom-pairwise methods ===		=== Atom-pairwise methods ===
			[[File:Dft+d.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (purple arrows). All of these terms are pairwise.]]
	They consist of a sum over the atoms pairs <math>A</math>-<math>B</math>:		They consist of a sum over the atoms pairs <math>A</math>-<math>B</math>:
	:<math>		:<math>
Line 21:		Line 22:
	*[[DDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}}		*[[DDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}}
	*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}		*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}
			<div style="clear:both;"></div>

	=== Many-body dispersion methods ===		=== Many-body dispersion methods ===
			[[File:Mbd.png\|300px\|thumb\|Dipole-dipole interactions between atoms (black dots) in many-body dispersions include the previously considered 2-body (pairwise) terms shown with purple arrows, in addition to the 3-, 4-, N-body dipole interaction terms shown with green arrows.]]
	These methods are based on the random-phase expression for the correlation energy, which is expressed as an integral over the frequency <math>\omega</math> involving the frequency-dependent polarizability <math>{\mathbf{A}}_{LR}</math>:		These methods are based on the random-phase expression for the correlation energy, which is expressed as an integral over the frequency <math>\omega</math> involving the frequency-dependent polarizability <math>{\mathbf{A}}_{LR}</math>:
	:<math>E_{\mathrm{c,disp}} = -\int_{\mathrm{FBZ}}\frac{d{\mathbf{k}}}{v_{\mathrm{FBZ}}} \int_0^{\infty} {\frac{d\omega}{2\pi}} \, {\mathrm{Tr}}\left \{ \mathrm{ln} \left ({\mathbf{1}}-{\mathbf{A}}^{(0)}_{LR}(\omega) {\mathbf{T}}_{LR}({\mathbf{k}}) \right ) \right \}.		:<math>E_{\mathrm{c,disp}} = -\int_{\mathrm{FBZ}}\frac{d{\mathbf{k}}}{v_{\mathrm{FBZ}}} \int_0^{\infty} {\frac{d\omega}{2\pi}} \, {\mathrm{Tr}}\left \{ \mathrm{ln} \left ({\mathbf{1}}-{\mathbf{A}}^{(0)}_{LR}(\omega) {\mathbf{T}}_{LR}({\mathbf{k}}) \right ) \right \}.
Line 30:		Line 33:
	*[[Many-body dispersion energy with fractionally ionic model for polarizability]]{{cite\|gould:jctc:2016_a}}{{cite\|gould:jctc:2016_b}}		*[[Many-body dispersion energy with fractionally ionic model for polarizability]]{{cite\|gould:jctc:2016_a}}{{cite\|gould:jctc:2016_b}}
	*[[LIBMBD_METHOD\|Library libMBD of many-body dispersion methods]]{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}		*[[LIBMBD_METHOD\|Library libMBD of many-body dispersion methods]]{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}
			<div style="clear:both;"></div>

	=== Nonlocal vdW-DF functionals ===		=== Nonlocal vdW-DF functionals ===
			[[File:Non_local_dft.png\|300px\|thumb\|Non-local DFT interaction (purple arrows) between pairwise dipole fluctuations in the density.]]
	These are density functionals that require a double spatial integration and are, therefore, nonlocal:		These are density functionals that require a double spatial integration and are, therefore, nonlocal:
	:<math>		:<math>
Line 40:		Line 45:
	where the kernel <math>\Phi</math> depends on the electronic density <math>n</math>, its derivative <math>\nabla n</math> as well as on the interelectronic distance <math>\left\vert\bf{r}-\bf{r}'\right\vert</math>. The nonlocal functionals are more expensive to calculate than semilocal functionals, however, they are efficiently implemented by using FFTs {{cite\|romanperez:prl:09}}. These methods are selected with the {{TAG\|LUSE_VDW}} and {{TAG\|IVDW_NL}} tags.		where the kernel <math>\Phi</math> depends on the electronic density <math>n</math>, its derivative <math>\nabla n</math> as well as on the interelectronic distance <math>\left\vert\bf{r}-\bf{r}'\right\vert</math>. The nonlocal functionals are more expensive to calculate than semilocal functionals, however, they are efficiently implemented by using FFTs {{cite\|romanperez:prl:09}}. These methods are selected with the {{TAG\|LUSE_VDW}} and {{TAG\|IVDW_NL}} tags.
	*[[Nonlocal vdW-DF functionals]]		*[[Nonlocal vdW-DF functionals]]
			<div style="clear:both;"></div>

	== References ==		== References ==

← Older revision		Revision as of 16:44, 5 March 2026
Line 15:		Line 15:
	*[[DFT-D2]]{{cite\|grimme:jcc:06}}		*[[DFT-D2]]{{cite\|grimme:jcc:06}}
	*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}		*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}
	*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as [[Makefile.include#simple-DFT-D3_.28optional.29\|external package]])		*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as [[Makefile.include#DFT-D4 and simple-DFT-D3_.28optional.29\|external package]])
	*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}}{{cite\|dftd4_1}}{{cite\|dftd4_2}} (available as of VASP.6.2 as [[Makefile.include#DFT-~~D4_~~.28optional.29\|external package]])		*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}}{{cite\|dftd4_1}}{{cite\|dftd4_2}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4 and simple-DFT-D3_.28optional.29\|external package]])
	*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}		*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}
	*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}		*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}

← Older revision		Revision as of 15:40, 6 February 2026
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	*[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]]{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}}		*[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]]{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}}
	*[[Self-consistent screening in Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:12}}		*[[Self-consistent screening in Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:12}}
	*[[LIBMBD_METHOD\|Library libMBD of many-body dispersion methods]]{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}		*[[LIBMBD_METHOD\|Library libMBD of many-body dispersion methods]]{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}} (available as of VASP.6.4.3 as [[Makefile.include#libMBD_.28optional.29\|external package]])
	*[[DDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}}		*[[DDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}}
	<div style="clear:both;"></div>		<div style="clear:both;"></div>

← Older revision		Revision as of 15:36, 6 February 2026
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	*[[DFT-D2]]{{cite\|grimme:jcc:06}}		*[[DFT-D2]]{{cite\|grimme:jcc:06}}
	*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}		*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}
	*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as external package)		*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as [[Makefile.include#simple-DFT-D3_.28optional.29\|external package]])
	*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}}{{cite\|dftd4_1}}{{cite\|dftd4_2}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])		*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}}{{cite\|dftd4_1}}{{cite\|dftd4_2}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])
	*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}		*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}

← Older revision		Revision as of 14:47, 6 February 2026
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	*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}		*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}
	*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as external package)		*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as external package)
	*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])		*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}}{{cite\|dftd4_1}}{{cite\|dftd4_2}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])
	*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}		*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}
	*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}		*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}

← Older revision		Revision as of 14:07, 6 February 2026
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	*[[DFT-D2]]{{cite\|grimme:jcc:06}}		*[[DFT-D2]]{{cite\|grimme:jcc:06}}
	*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}		*[[DFT-D3]]{{cite\|grimme:jcp:10}}{{cite\|grimme:jcc:11}}
			*[[simple-DFT-D3]]{{cite\|ehlert:joss:2024}}{{cite\|sdftd3_1}}{{cite\|sdftd3_2}} (available as of VASP.6.6.0 as external package)
	*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])		*[[DFT-D4]]{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])
			*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}
	*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}		*[[Tkatchenko-Scheffler method]]{{cite\|tkatchenko:prl:09}}
	*[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]]{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}}		*[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]]{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}}
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	*[[LIBMBD_METHOD\|Library libMBD of many-body dispersion methods]]{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}		*[[LIBMBD_METHOD\|Library libMBD of many-body dispersion methods]]{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}
	*[[DDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}}		*[[DDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}}
	*[[DFT-ulg]]{{cite\|kim:jpcl:2012}}
	<div style="clear:both;"></div>		<div style="clear:both;"></div>