IVDW - Revision history

Ftran at 11:13, 2 March 2026

2026-03-02T11:13:46Z

← Older revision		Revision as of 11:13, 2 March 2026
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	{{TAGDEF\|IVDW\|~~1 {{!~~}} 11 {{~~!}} 12 {{!}} 2 {{!}} 21 {{!}} ...~~\|0 (no correction)}}		{{TAGDEF\|IVDW\|[integer]}}
			{{DEF\|IVDW\|0\|(no correction)}}

	Description: {{TAG\|IVDW}} specifies a vdW dispersion term of the atom-pairwise or many-body type.		Description: {{TAG\|IVDW}} specifies a vdW dispersion term of the atom-pairwise or many-body type.
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	\|-		\|-
	\| style="text-align:center;"\| 1 or 10 \|\| style="text-align:center;" \| pairwise \|\| ~~{{TAG\|~~DFT-D2}} method of Grimme.{{cite\|grimme:jcc:06}} Available as of VASP.5.2.11.		\| style="text-align:center;"\| 1 or 10 \|\| style="text-align:center;" \| pairwise \|\| [[DFT-D2]] method of Grimme.{{cite\|grimme:jcc:06}} Available as of VASP.5.2.11.

	\|-		\|-
	\| style="text-align:center;"\| 11 \|\| style="text-align:center;" \| pairwise \|\| ~~{{TAG\|~~DFT-D3}} method of Grimme with zero-damping function.{{cite\|grimme:jcp:10}} Available as of VASP.5.3.4.		\| style="text-align:center;"\| 11 \|\| style="text-align:center;" \| pairwise \|\| [[DFT-D3]] method of Grimme with zero-damping function.{{cite\|grimme:jcp:10}} Available as of VASP.5.3.4.

	\|-		\|-
	\| style="text-align:center;"\| 12 \|\| style="text-align:center;" \| pairwise \|\| ~~{{TAG\|~~DFT-D3}} method with Becke-Johnson damping function.{{cite\|grimme:jcc:11}} Available as of VASP.5.3.4.		\| style="text-align:center;"\| 12 \|\| style="text-align:center;" \| pairwise \|\| [[DFT-D3]] method with Becke-Johnson damping function.{{cite\|grimme:jcc:11}} Available as of VASP.5.3.4.

	\|-		\|-
	\| style="text-align:center;"\| 13 \|\| style="text-align:center;" \| pairwise \|\| [[DFT-D4]] ~~method~~.{{cite\|~~caldeweyher~~:~~jcp~~:~~2019~~}} Available as of VASP.6.2 as [[Makefile.include#DFT-~~D4_~~.28optional.29\|external package]].		\| style="text-align:center;"\| 15 \|\| style="text-align:center;" \| pairwise \|\| DFT-D3 methods available in the [[simple-DFT-D3]] library.{{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]].

	\|-		\|-
	\| style="text-align:center;"\| 3 \|\| style="text-align:center;" \| pairwise \|\| {{~~TAG~~\|~~DFT-ulg~~}}{{cite\|~~kim:jpcl:2012~~}} ~~method.~~ Available as of VASP.5.3.5.		\| style="text-align:center;"\| 13 \|\| style="text-align:center;" \| pairwise \|\| [[DFT-D4]] method.{{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]].

	\|-		\|-
	\| style="text-align:center;"\| 4 \|\| style="text-align:center;" \| pairwise \|\| ~~{{TAG\|dDsC dispersion correction}}~~{{cite\|~~steinmann~~:~~jcp~~:~~11}}{{cite\|steinmann:jctc:11~~}} method. Available as of VASP.5.4.1.		\| style="text-align:center;"\| 3 \|\| style="text-align:center;" \| pairwise \|\| [[DFT-ulg]]{{cite\|kim:jpcl:2012}} method. Available as of VASP.5.3.5.

	\|-		\|-
	\| style="text-align:center;"\| ~~2 or 20~~ \|\| style="text-align:center;" \| pairwise \|\| {{~~TAG~~\|~~Tkatchenko-Scheffler method~~}}.{{cite\|~~tkatchenko~~:~~prl~~:09}} Available as of VASP.5.3.3.		\| style="text-align:center;"\| 4 \|\| style="text-align:center;" \| pairwise \|\| [[dDsC dispersion correction]]{{cite\|steinmann:jcp:11}}{{cite\|steinmann:jctc:11}} method. Available as of VASP.5.4.1.

	\|-		\|-
	\| style="text-align:center;"\| 21 \|\| style="text-align:center;" \| pairwise \|\| ~~{{TAG\|~~Tkatchenko-Scheffler method ~~with iterative Hirshfeld partitioning}}~~.{{cite\|~~bucko~~:~~jctc~~:~~13}}{{cite\|bucko:jcp:14~~}} Available as of VASP.5.3.5.		\| style="text-align:center;"\| 2 or 20 \|\| style="text-align:center;" \| pairwise \|\| [[Tkatchenko-Scheffler method]].{{cite\|tkatchenko:prl:09}} Available as of VASP.5.3.3.

	\|-		\|-
	\| style="text-align:center;"\| ~~202~~ \|\| style="text-align:center;" \| ~~many-body \|~~\| ~~{{TAG~~\|~~Many~~-~~body dispersion energy}}~~ method ~~(MBD@rsSCS)~~.{{cite\|~~tkatchenko~~:~~prl~~:12}}{{cite\|~~ambrosetti~~:jcp:14}} Available as of VASP.5.4.1.		\| style="text-align:center;"\| 21 \|\| style="text-align:center;" \| pairwise \|\| [[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]].{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}} Available as of VASP.5.3.5.

	\|-		\|-
	\| style="text-align:center;"\| ~~263~~ \|\| style="text-align:center;" \| many-body \|\| ~~{{TAG\|~~Many-body dispersion energy ~~with fractionally ionic model for polarizability}}~~ method (MBD@~~rSC/FI~~).{{cite\|~~gould~~:~~jctc~~:~~2016_a~~}}{{cite\|~~gould~~:~~jctc~~:~~2016_b~~}} Available as of VASP.6.1.0.		\| style="text-align:center;"\| 202 \|\| style="text-align:center;" \| many-body \|\| [[Many-body dispersion energy]] method (MBD@rsSCS).{{cite\|tkatchenko:prl:12}}{{cite\|ambrosetti:jcp:14}} Available as of VASP.5.4.1.

	\|-		\|-
	\| style="text-align:center;"\| 14 \|\| style="text-align:center;" \| pairwise and many-body \|\| One of the methods available in the [[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]].		\| style="text-align:center;"\| 263 \|\| style="text-align:center;" \| many-body \|\| [[Many-body dispersion energy with fractionally ionic model for polarizability]] method (MBD@rSC/FI).{{cite\|gould:jctc:2016_a}}{{cite\|gould:jctc:2016_b}} Available as of VASP.6.1.0.

			\|-
			\| style="text-align:center;"\| 14 \|\| style="text-align:center;" \| pairwise and many-body \|\| One of the methods available in the library [[LIBMBD_METHOD\|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]].

	\|}		\|}
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	== Related tags and articles ==		== Related tags and articles ==
	~~{{TAG\|~~DFT-D2}}, ~~{{TAG\|~~DFT-D3}}, [[DFT-D4]],		[[DFT-D2]],
	~~{{TAG\|~~Tkatchenko-Scheffler method}},		[[DFT-D3]],
	~~{{TAG\|~~Self-consistent screening in Tkatchenko-Scheffler method}},		[[simple-DFT-D3]],
	~~{{TAG\|~~Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},		[[DFT-D4]],
	~~{{TAG\|~~Many-body dispersion energy}},		[[Tkatchenko-Scheffler method]],
	~~{{TAG\|~~Many-body dispersion energy with fractionally ionic model for polarizability}},		[[Self-consistent screening in Tkatchenko-Scheffler method]],
	~~{{TAG\|~~DFT-ulg}},		[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]],
	~~{{TAG\|~~dDsC dispersion correction}},		[[Many-body dispersion energy]],
	~~{{TAG\|~~LIBMBD_METHOD}}		[[Many-body dispersion energy with fractionally ionic model for polarizability]],
			[[DFT-ulg]],
			[[dDsC dispersion correction]],
			[[LIBMBD_METHOD]]

	See also the alternative vdW-DF functionals: {{TAG\|LUSE_VDW}}, ~~{{TAG\|~~Nonlocal vdW-DF functionals}}.		See also the alternative vdW-DF functionals: {{TAG\|LUSE_VDW}}, [[Nonlocal vdW-DF functionals]].

	{{sc\|IVDW\|Examples\|Examples that use this tag}}		{{sc\|IVDW\|Examples\|Examples that use this tag}}

			== References ==
			<references/>
	----		----

	[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category: van der Waals functionals]]		[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category: van der Waals functionals]]

Ftran at 14:31, 28 February 2025

2025-02-28T14:31:34Z

← Older revision		Revision as of 14:31, 28 February 2025
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	\|-		\|-
	\| style="text-align:center;"\| 202 \|\| style="text-align:center;" \| many-body \|\| {{TAG\|Many-body dispersion energy}} method (MBD@~~rSC~~).{{cite\|tkatchenko:prl:12}}{{cite\|ambrosetti:jcp:14}} Available as of VASP.5.4.1.		\| style="text-align:center;"\| 202 \|\| style="text-align:center;" \| many-body \|\| {{TAG\|Many-body dispersion energy}} method (MBD@rsSCS).{{cite\|tkatchenko:prl:12}}{{cite\|ambrosetti:jcp:14}} Available as of VASP.5.4.1.

	\|-		\|-

Ftran at 14:19, 24 February 2025

2025-02-24T14:19:43Z

← Older revision		Revision as of 14:19, 24 February 2025
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	== Available vdW atom-pairwise and many-body methods ==		== Available vdW atom-pairwise and many-body methods ==

	With all methods listed below, a dispersion correction is added to the total energy, but also to the atomic forces and stress tensor, such that lattice relaxations, molecular dynamics, and vibrational analysis (via finite differences) can be performed. Note, however, that these correction schemes are currently not available for phonon calculations based on ~~density~~ [[Phonons:_Theory#Density_functional_perturbation_theory\|density functional perturbation theory]].		With all methods listed below, a dispersion correction is added to the total energy, but also to the atomic forces and stress tensor, such that lattice relaxations, molecular dynamics, and vibrational analysis (via finite differences) can be performed. Note, however, that these correction schemes are currently not available for phonon calculations based on [[Phonons:_Theory#Density_functional_perturbation_theory\|density functional perturbation theory]].

	{\| class="wikitable"		{\| class="wikitable"

Ftran at 13:00, 24 February 2025

2025-02-24T13:00:35Z

@@ Line 1: / Line 1: @@
-{{TAGDEF|IVDW|0 {{!}} 1 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13 {{!}} 14 {{!}} 2 {{!}} 20 {{!}} 21 {{!}} 202 {{!}} 263 {{!}} 3 {{!}} 4|0 (no correction)}}
+{{TAGDEF|IVDW|1 {{!}} 11 {{!}} 12 {{!}} 2 {{!}} 21 {{!}} ...|0 (no correction)}}
-Description: {{TAG|IVDW}} specifies a vdW (dispersion) correction.
+Description: {{TAG|IVDW}} specifies a vdW dispersion term of the atom-pairwise or many-body type.
 ----
-:<math> E_{\rm tot}^{\mathrm{KS-DFT-disp}} = E_{\rm tot}^{\mathrm{KS-DFT}} + E_{\mathrm{disp}}.</math>
+== Available vdW atom-pairwise and many-body methods ==
-<math>E_{\mathrm{disp}}</math> can be calculated using one of the available approximate methods listed below.
+With all methods listed below, a dispersion correction is added to the total energy, but also to the atomic forces and stress tensor, such that lattice relaxations, molecular dynamics, and vibrational analysis (via finite differences) can be performed. Note, however, that these correction schemes are currently not available for phonon calculations based on density [[Phonons:_Theory#Density_functional_perturbation_theory|density functional perturbation theory]].
-*{{TAG|IVDW}}=0 : no dispersion correction (default)
+{| class="wikitable"
-*{{TAG|IVDW}}=1|10 : {{TAG|DFT-D2}} method of Grimme{{cite|grimme:jcc:06}} (available as of VASP.5.2.11)
+|-
-*{{TAG|IVDW}}=11 : {{TAG|DFT-D3}} method of Grimme with zero-damping function{{cite|grimme:jcp:10}} (available as of VASP.5.3.4)
+! style="text-align:center;" style=width:4em | IVDW= !! style="text-align:center;" style=width:12em | Type !! class="unsortable" | Description
-With all methods listed above, a dispersion correction is added to the total energy, potential, interatomic forces and stress tensor, such that lattice relaxations, molecular dynamics, and vibrational analysis (via finite differences) can be performed. Note, however, that these correction schemes are currently not available for calculations based on density functional perturbation theory.
+|-
-{{NB|mind|The [[LIBMBD_METHOD|libMBD]] implementations ({{TAG|IVDW}}{{=}}14) of the Tkatchenko-Scheffler methods and their MBD extensions are much faster (analytical calculation of the forces) than the VASP implementations (numerical calculation of the forces). Therefore, it is strongly recommended to use the [[LIBMBD_METHOD|libMBD]] implementation if available.}}
+| style="text-align:center;"| 1 or 10 || style="text-align:center;" | pairwise || {{TAG|DFT-D2}} method of Grimme.{{cite|grimme:jcc:06}} Available as of VASP.5.2.11.
-'''N.B.''': The parameter {{TAG|LVDW}} used in previous versions of VASP (5.2.11 and later) to activate the {{TAG|DFT-D2}} method is now obsolete. If {{TAG|LVDW}}=''.TRUE.'' is defined, {{TAG|IVDW}} is automatically set to 1 (unless {{TAG|IVDW}} is specified in {{FILE|INCAR}}).
+|-
 == Related tags and articles ==

Ftran at 14:08, 30 September 2024

2024-09-30T14:08:58Z

← Older revision		Revision as of 14:08, 30 September 2024
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	With all methods listed above, a dispersion correction is added to the total energy, potential, interatomic forces and stress tensor, such that lattice relaxations, molecular dynamics, and vibrational analysis (via finite differences) can be performed. Note, however, that these correction schemes are currently not available for calculations based on density functional perturbation theory.		With all methods listed above, a dispersion correction is added to the total energy, potential, interatomic forces and stress tensor, such that lattice relaxations, molecular dynamics, and vibrational analysis (via finite differences) can be performed. Note, however, that these correction schemes are currently not available for calculations based on density functional perturbation theory.
			{{NB\|mind\|The [[LIBMBD_METHOD\|libMBD]] implementations ({{TAG\|IVDW}}{{=}}14) of the Tkatchenko-Scheffler methods and their MBD extensions are much faster (analytical calculation of the forces) than the VASP implementations (numerical calculation of the forces). Therefore, it is strongly recommended to use the [[LIBMBD_METHOD\|libMBD]] implementation if available.}}

	'''N.B.''': The parameter {{TAG\|LVDW}} used in previous versions of VASP (5.2.11 and later) to activate the {{TAG\|DFT-D2}} method is now obsolete. If {{TAG\|LVDW}}=''.TRUE.'' is defined, {{TAG\|IVDW}} is automatically set to 1 (unless {{TAG\|IVDW}} is specified in {{FILE\|INCAR}}).		'''N.B.''': The parameter {{TAG\|LVDW}} used in previous versions of VASP (5.2.11 and later) to activate the {{TAG\|DFT-D2}} method is now obsolete. If {{TAG\|LVDW}}=''.TRUE.'' is defined, {{TAG\|IVDW}} is automatically set to 1 (unless {{TAG\|IVDW}} is specified in {{FILE\|INCAR}}).

Ftran at 14:54, 1 July 2024

2024-07-01T14:54:05Z

← Older revision		Revision as of 14:54, 1 July 2024
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	*{{TAG\|IVDW}}=12 : {{TAG\|DFT-D3}} method with Becke-Johnson damping function{{cite\|grimme:jcc:11}} (available as of VASP.5.3.4)		*{{TAG\|IVDW}}=12 : {{TAG\|DFT-D3}} method with Becke-Johnson damping function{{cite\|grimme:jcc:11}} (available as of VASP.5.3.4)
	*{{TAG\|IVDW}}=13 : [[DFT-D4]] method{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])		*{{TAG\|IVDW}}=13 : [[DFT-D4]] method{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])
	*{{TAG\|IVDW}}=14 : One of the methods available in the ~~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]])		*{{TAG\|IVDW}}=14 : One of the methods available in the [[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]])
	*{{TAG\|IVDW}}=2\|20 : {{TAG\|Tkatchenko-Scheffler method}}{{cite\|tkatchenko:prl:09}} (available as of VASP.5.3.3)		*{{TAG\|IVDW}}=2\|20 : {{TAG\|Tkatchenko-Scheffler method}}{{cite\|tkatchenko:prl:09}} (available as of VASP.5.3.3)
	*{{TAG\|IVDW}}=21 : {{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}}{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}} (available as of VASP.5.3.5)		*{{TAG\|IVDW}}=21 : {{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}}{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}} (available as of VASP.5.3.5)

Ftran at 14:40, 1 July 2024

2024-07-01T14:40:46Z

← Older revision		Revision as of 14:40, 1 July 2024
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	{{TAG\|dDsC dispersion correction}},		{{TAG\|dDsC dispersion correction}},
	{{TAG\|LIBMBD_METHOD}}		{{TAG\|LIBMBD_METHOD}}


	See also the alternative vdW-DF functionals: {{TAG\|LUSE_VDW}}, {{TAG\|Nonlocal vdW-DF functionals}}.		See also the alternative vdW-DF functionals: {{TAG\|LUSE_VDW}}, {{TAG\|Nonlocal vdW-DF functionals}}.

Ftran at 14:40, 1 July 2024

2024-07-01T14:40:35Z

← Older revision		Revision as of 14:40, 1 July 2024
Line 34:		Line 34:
	{{TAG\|Many-body dispersion energy with fractionally ionic model for polarizability}},		{{TAG\|Many-body dispersion energy with fractionally ionic model for polarizability}},
	{{TAG\|DFT-ulg}},		{{TAG\|DFT-ulg}},
	{{TAG\|dDsC dispersion correction}}		{{TAG\|dDsC dispersion correction}},
			{{TAG\|LIBMBD_METHOD}}

Ftran at 14:34, 1 July 2024

2024-07-01T14:34:28Z

← Older revision		Revision as of 14:34, 1 July 2024
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	{{TAGDEF\|IVDW\|0 {{!}} 1 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13 {{!}} 2 {{!}} 20 {{!}} 21 {{!}} 202 {{!}} 263 {{!}} 3 {{!}} 4\|0 (no correction)}}		{{TAGDEF\|IVDW\|0 {{!}} 1 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13 {{!}} 14 {{!}} 2 {{!}} 20 {{!}} 21 {{!}} 202 {{!}} 263 {{!}} 3 {{!}} 4\|0 (no correction)}}

	Description: {{TAG\|IVDW}} specifies a vdW (dispersion) correction.		Description: {{TAG\|IVDW}} specifies a vdW (dispersion) correction.
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	*{{TAG\|IVDW}}=12 : {{TAG\|DFT-D3}} method with Becke-Johnson damping function{{cite\|grimme:jcc:11}} (available as of VASP.5.3.4)		*{{TAG\|IVDW}}=12 : {{TAG\|DFT-D3}} method with Becke-Johnson damping function{{cite\|grimme:jcc:11}} (available as of VASP.5.3.4)
	*{{TAG\|IVDW}}=13 : [[DFT-D4]] method{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])		*{{TAG\|IVDW}}=13 : [[DFT-D4]] method{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])
			*{{TAG\|IVDW}}=14 : One of the methods available in the 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]])
	*{{TAG\|IVDW}}=2\|20 : {{TAG\|Tkatchenko-Scheffler method}}{{cite\|tkatchenko:prl:09}} (available as of VASP.5.3.3)		*{{TAG\|IVDW}}=2\|20 : {{TAG\|Tkatchenko-Scheffler method}}{{cite\|tkatchenko:prl:09}} (available as of VASP.5.3.3)
	*{{TAG\|IVDW}}=21 : {{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}}{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}} (available as of VASP.5.3.5)		*{{TAG\|IVDW}}=21 : {{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}}{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}} (available as of VASP.5.3.5)

Schlipf: /* Related tags and articles */

2024-06-13T19:53:43Z

← Older revision		Revision as of 14:54, 1 July 2024
Line 14:		Line 14:
	*{{TAG\|IVDW}}=12 : {{TAG\|DFT-D3}} method with Becke-Johnson damping function{{cite\|grimme:jcc:11}} (available as of VASP.5.3.4)		*{{TAG\|IVDW}}=12 : {{TAG\|DFT-D3}} method with Becke-Johnson damping function{{cite\|grimme:jcc:11}} (available as of VASP.5.3.4)
	*{{TAG\|IVDW}}=13 : [[DFT-D4]] method{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])		*{{TAG\|IVDW}}=13 : [[DFT-D4]] method{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])
	*{{TAG\|IVDW}}=14 : One of the methods available in the ~~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]])		*{{TAG\|IVDW}}=14 : One of the methods available in the [[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]])
	*{{TAG\|IVDW}}=2\|20 : {{TAG\|Tkatchenko-Scheffler method}}{{cite\|tkatchenko:prl:09}} (available as of VASP.5.3.3)		*{{TAG\|IVDW}}=2\|20 : {{TAG\|Tkatchenko-Scheffler method}}{{cite\|tkatchenko:prl:09}} (available as of VASP.5.3.3)
	*{{TAG\|IVDW}}=21 : {{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}}{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}} (available as of VASP.5.3.5)		*{{TAG\|IVDW}}=21 : {{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}}{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}} (available as of VASP.5.3.5)

← Older revision		Revision as of 14:40, 1 July 2024
Line 36:		Line 36:
	{{TAG\|dDsC dispersion correction}},		{{TAG\|dDsC dispersion correction}},
	{{TAG\|LIBMBD_METHOD}}		{{TAG\|LIBMBD_METHOD}}


	See also the alternative vdW-DF functionals: {{TAG\|LUSE_VDW}}, {{TAG\|Nonlocal vdW-DF functionals}}.		See also the alternative vdW-DF functionals: {{TAG\|LUSE_VDW}}, {{TAG\|Nonlocal vdW-DF functionals}}.

← Older revision		Revision as of 14:40, 1 July 2024
Line 34:		Line 34:
	{{TAG\|Many-body dispersion energy with fractionally ionic model for polarizability}},		{{TAG\|Many-body dispersion energy with fractionally ionic model for polarizability}},
	{{TAG\|DFT-ulg}},		{{TAG\|DFT-ulg}},
	{{TAG\|dDsC dispersion correction}}		{{TAG\|dDsC dispersion correction}},
			{{TAG\|LIBMBD_METHOD}}

← Older revision		Revision as of 14:34, 1 July 2024
Line 1:		Line 1:
	{{TAGDEF\|IVDW\|0 {{!}} 1 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13 {{!}} 2 {{!}} 20 {{!}} 21 {{!}} 202 {{!}} 263 {{!}} 3 {{!}} 4\|0 (no correction)}}		{{TAGDEF\|IVDW\|0 {{!}} 1 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13 {{!}} 14 {{!}} 2 {{!}} 20 {{!}} 21 {{!}} 202 {{!}} 263 {{!}} 3 {{!}} 4\|0 (no correction)}}

	Description: {{TAG\|IVDW}} specifies a vdW (dispersion) correction.		Description: {{TAG\|IVDW}} specifies a vdW (dispersion) correction.
Line 14:		Line 14:
	*{{TAG\|IVDW}}=12 : {{TAG\|DFT-D3}} method with Becke-Johnson damping function{{cite\|grimme:jcc:11}} (available as of VASP.5.3.4)		*{{TAG\|IVDW}}=12 : {{TAG\|DFT-D3}} method with Becke-Johnson damping function{{cite\|grimme:jcc:11}} (available as of VASP.5.3.4)
	*{{TAG\|IVDW}}=13 : [[DFT-D4]] method{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])		*{{TAG\|IVDW}}=13 : [[DFT-D4]] method{{cite\|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29\|external package]])
			*{{TAG\|IVDW}}=14 : One of the methods available in the 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]])
	*{{TAG\|IVDW}}=2\|20 : {{TAG\|Tkatchenko-Scheffler method}}{{cite\|tkatchenko:prl:09}} (available as of VASP.5.3.3)		*{{TAG\|IVDW}}=2\|20 : {{TAG\|Tkatchenko-Scheffler method}}{{cite\|tkatchenko:prl:09}} (available as of VASP.5.3.3)
	*{{TAG\|IVDW}}=21 : {{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}}{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}} (available as of VASP.5.3.5)		*{{TAG\|IVDW}}=21 : {{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}}{{cite\|bucko:jctc:13}}{{cite\|bucko:jcp:14}} (available as of VASP.5.3.5)

← Older revision		Revision as of 19:53, 13 June 2024
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|DFT-D2}}, {{TAG\|DFT-D3}}, [[DFT-D4]]		{{TAG\|DFT-D2}}, {{TAG\|DFT-D3}}, [[DFT-D4]],
	{{TAG\|Tkatchenko-Scheffler method}},		{{TAG\|Tkatchenko-Scheffler method}},
	{{TAG\|Self-consistent screening in Tkatchenko-Scheffler method}},		{{TAG\|Self-consistent screening in Tkatchenko-Scheffler method}},