List of hybrid functionals - Revision history

Ftran at 11:25, 9 February 2026

2026-02-09T11:25:00Z

← Older revision		Revision as of 11:25, 9 February 2026
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	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
	{{TAG\|AEXX}} = <math>\~~varepsilon~~^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon_{\infty}^{-1}</math>
	{{TAG\|BEXX}} = 0.25		{{TAG\|BEXX}} = 0.25
	{{TAG\|HFSCREEN}} = <math>\mu</math>		{{TAG\|HFSCREEN}} = <math>\mu</math>
	{{TAG\|GGA}} = PE		{{TAG\|GGA}} = PE

	:where <math>\~~varepsilon~~^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].		:where <math>\varepsilon_{\infty}^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].
	</span>		</span>

Line 46:		Line 46:
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
	{{TAG\|AEXX}} = <math>\~~varepsilon~~^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon_{\infty}^{-1}</math>
	{{TAG\|HFSCREEN}} = <math>\mu</math>		{{TAG\|HFSCREEN}} = <math>\mu</math>
	{{TAG\|GGA}} = PE		{{TAG\|GGA}} = PE

	:with the default value {{TAG\|BEXX}}=1 and where <math>\~~varepsilon~~^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].		:with the default value {{TAG\|BEXX}}=1 and where <math>\varepsilon_{\infty}^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].
	</span>		</span>

Ftran at 20:33, 3 February 2026

2026-02-03T20:33:54Z

Ftran at 16:36, 3 February 2026

2026-02-03T16:36:11Z

← Older revision		Revision as of 16:36, 3 February 2026
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	{{TAG\|GGA}} = PE		{{TAG\|GGA}} = PE

	:with the default value {{TAG\|BEXX}}=1 and where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].		:with the default value {{TAG\|BEXX}}=1 and where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].
	</span>		</span>

Line 85:		Line 85:
	{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1		{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1

	:with the default value {{TAG\|AEXX}}=1 and where <math>k_{\rm TF}</math> is the Thomas-Fermi screening.		:with the default value {{TAG\|AEXX}}=1 and where <math>k_{\rm TF}</math> is the Thomas-Fermi screening. More details can be found at {{TAG\|LTHOMAS}} as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_(exponential_screening)\|here]].
	</span>		</span>

Line 145:		Line 145:
	*{{TAG\|ALDAX}}, {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} are set to 1-{{TAG\|AEXX}}.		*{{TAG\|ALDAX}}, {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} are set to 1-{{TAG\|AEXX}}.
	*{{TAG\|ALDAC}}, {{TAG\|AGGAC}} and {{TAG\|AMGGAC}} are set to 0 if {{TAG\|AEXX}}{{=}}1 or to 1 if {{TAG\|AEXX}}<math>\neq</math>1.}}		*{{TAG\|ALDAC}}, {{TAG\|AGGAC}} and {{TAG\|AMGGAC}} are set to 0 if {{TAG\|AEXX}}{{=}}1 or to 1 if {{TAG\|AEXX}}<math>\neq</math>1.}}
	*{{TAG\|ALDAX}}=1

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

Ftran at 16:27, 3 February 2026

2026-02-03T16:27:42Z

← Older revision		Revision as of 16:27, 3 February 2026
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	{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1		{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1

	:where <math>k_{\rm TF}</math> is the Thomas-Fermi screening ~~and with the default value {{TAG\|AEXX}}=1~~.		:with the default value {{TAG\|AEXX}}=1 and where <math>k_{\rm TF}</math> is the Thomas-Fermi screening.
	</span>		</span>

Ftran at 15:10, 3 February 2026

2026-02-03T15:10:06Z

← Older revision		Revision as of 15:10, 3 February 2026
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	<span id="RS-DDH">		<span id="RS-DDH">
	*Dielectric-dependent hybrid (DDH) ~~functional~~ RS-DDH{{cite\|skone:prb:2016}}		*Dielectric-dependent hybrid (DDH) RS-DDH{{cite\|skone:prb:2016}}
			{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
	{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>
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	<span id="DD-RSH-CAM">		<span id="DD-RSH-CAM">
	*Dielectric-dependent hybrid (DDH) ~~functional~~ DD-RSH-CAM{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}		*Dielectric-dependent hybrid (DDH) DD-RSH-CAM,{{cite\|chen2018nonempirical}}DSH{{cite\|cui2018doubly}}
			{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
	{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>
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	*{{TAG\|ALDAX}}, {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} are set to 1-{{TAG\|AEXX}}.		*{{TAG\|ALDAX}}, {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} are set to 1-{{TAG\|AEXX}}.
	*{{TAG\|ALDAC}}, {{TAG\|AGGAC}} and {{TAG\|AMGGAC}} are set to 0 if {{TAG\|AEXX}}{{=}}1 or to 1 if {{TAG\|AEXX}}<math>\neq</math>1.}}		*{{TAG\|ALDAC}}, {{TAG\|AGGAC}} and {{TAG\|AMGGAC}} are set to 0 if {{TAG\|AEXX}}{{=}}1 or to 1 if {{TAG\|AEXX}}<math>\neq</math>1.}}
			*{{TAG\|ALDAX}}=1

	== Related tags and articles ==		== Related tags and articles ==
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	{{TAG\|HFSCREEN}},		{{TAG\|HFSCREEN}},
	{{TAG\|LMODELHF}},		{{TAG\|LMODELHF}},
			{{TAG\|LTHOMAS}},
	{{TAG\|LRHFCALC}},		{{TAG\|LRHFCALC}},
	[[Hybrid_functionals:_formalism\|Hybrid functionals: formalism]]		[[Hybrid_functionals:_formalism\|Hybrid functionals: formalism]]

Ftran at 14:22, 3 February 2026

2026-02-03T14:22:11Z

← Older revision		Revision as of 14:22, 3 February 2026
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	</span>		</span>

	<span id="RS-DDH ~~(dielectric-dependent hybrid)~~">		<span id="RS-DDH">
	*Dielectric-dependent hybrid (DDH) functional RS-DDH{{cite\|skone:prb:2016}}		*Dielectric-dependent hybrid (DDH) functional RS-DDH{{cite\|skone:prb:2016}}
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
Line 41:		Line 41:
	</span>		</span>

	<span id="DD-RSH-CAM ~~(dielectric-dependent hybrid)~~">		<span id="DD-RSH-CAM">
	*Dielectric-dependent hybrid (DDH) functional DD-RSH-CAM{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}		*Dielectric-dependent hybrid (DDH) functional DD-RSH-CAM{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
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	=== Unscreened hybrid functionals ===		=== Unscreened hybrid functionals ===

			<span id="PBE0">
	*PBE0 (PBEh){{cite\|perdew:jcp:1996}}{{cite\|ernzerhof:jcp:99}}{{cite\|adamo:jcp:1999}}		*PBE0 (PBEh){{cite\|perdew:jcp:1996}}{{cite\|ernzerhof:jcp:99}}{{cite\|adamo:jcp:1999}}
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
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	:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0.75, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.		:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0.75, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.
			</span>

			<span id="B3LYP">
	*B3LYP{{cite\|stephens:jpc:94}} with VWN3 (or VWN5) for LDA correlation		*B3LYP{{cite\|stephens:jpc:94}} with VWN3 (or VWN5) for LDA correlation
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
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	:with the default value {{TAG\|ALDAX}}=1-{{TAG\|AEXX}}=0.8.		:with the default value {{TAG\|ALDAX}}=1-{{TAG\|AEXX}}=0.8.
			</span>

			<span id="B3PW91">
	*B3PW91{{cite\|becke:jcp:93}} (using Libxc, see the tag {{TAG\|LIBXC1}})		*B3PW91{{cite\|becke:jcp:93}} (using Libxc, see the tag {{TAG\|LIBXC1}})
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
Line 109:		Line 114:
	{{TAG\|LIBXC1}} = HYB_GGA_XC_B3PW91 # or 401		{{TAG\|LIBXC1}} = HYB_GGA_XC_B3PW91 # or 401
	{{TAG\|AEXX}} = 0.2		{{TAG\|AEXX}} = 0.2
			</span>

			<span id="B1-WC">
	*B1-WC{{cite\|bilc:prb:08}} (using Libxc, see the tag {{TAG\|LIBXC1}})		*B1-WC{{cite\|bilc:prb:08}} (using Libxc, see the tag {{TAG\|LIBXC1}})
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
Line 115:		Line 122:
	{{TAG\|LIBXC1}} = HYB_GGA_XC_B1WC # or 412		{{TAG\|LIBXC1}} = HYB_GGA_XC_B1WC # or 412
	{{TAG\|AEXX}} = 0.16		{{TAG\|AEXX}} = 0.16
			</span>

			<span id="SCAN0">
	*SCAN0		*SCAN0
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
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	:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AMGGAX}}=1-{{TAG\|AEXX}}=0.75, and {{TAG\|AMGGAC}}=1.		:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AMGGAX}}=1-{{TAG\|AEXX}}=0.75, and {{TAG\|AMGGAC}}=1.
			</span>

			<span id="Hartree-Fock">
	*Hartree-Fock (no correlation)		*Hartree-Fock (no correlation)
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|AEXX}} = 1		{{TAG\|AEXX}} = 1
			</span>

	:with the default values {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0, {{TAG\|ALDAC}}=0, and {{TAG\|AGGAC}}=0.		:with the default values {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0, {{TAG\|ALDAC}}=0, and {{TAG\|AGGAC}}=0.
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	{{NB\|mind\|Note the default values when {{TAG\|LHFCALC}}{{=}}.TRUE.:		{{NB\|mind\|Note the default values when {{TAG\|LHFCALC}}{{=}}.TRUE.:
	*{{TAG\|ALDAX}}, {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} are set to 1-{{TAG\|AEXX}}.		*{{TAG\|ALDAX}}, {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} are set to 1-{{TAG\|AEXX}}.
	*
	*{{TAG\|ALDAC}}, {{TAG\|AGGAC}} and {{TAG\|AMGGAC}} are set to 0 if {{TAG\|AEXX}}{{=}}1 or to 1 if {{TAG\|AEXX}}<math>\neq</math>1.}}		*{{TAG\|ALDAC}}, {{TAG\|AGGAC}} and {{TAG\|AMGGAC}} are set to 0 if {{TAG\|AEXX}}{{=}}1 or to 1 if {{TAG\|AEXX}}<math>\neq</math>1.}}

Ftran at 14:11, 3 February 2026

2026-02-03T14:11:56Z

← Older revision		Revision as of 14:11, 3 February 2026
Line 28:		Line 28:

	:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0.75, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.		:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0.75, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.
			</span>

			<span id="RS-DDH (dielectric-dependent hybrid)">
			*Dielectric-dependent hybrid (DDH) functional RS-DDH{{cite\|skone:prb:2016}}
			{{TAG\|LMODELHF}} = .TRUE.
			{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>
			{{TAG\|BEXX}} = 0.25
			{{TAG\|HFSCREEN}} = <math>\mu</math>
			{{TAG\|GGA}} = PE

			:where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].
	</span>		</span>

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	{{TAG\|GGA}} = PE		{{TAG\|GGA}} = PE

	:where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag.		:with the default value {{TAG\|BEXX}}=1 and where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].
	</span>		</span>

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	{{TAG\|LIBXC2}},		{{TAG\|LIBXC2}},
	{{TAG\|AEXX}},		{{TAG\|AEXX}},
			{{TAG\|BEXX}},
	{{TAG\|ALDAX}},		{{TAG\|ALDAX}},
	{{TAG\|ALDAC}},		{{TAG\|ALDAC}},

Ftran at 20:48, 21 October 2025

2025-10-21T20:48:43Z

← Older revision		Revision as of 20:48, 21 October 2025
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	:with the default values {{TAG\|AEXX}}=1.		:with the default values {{TAG\|AEXX}}=1.
			</span>

			<span id="sX-LDA">
			*sX-LDA{{cite\|bylander:prb:90}}
			{{TAG\|LHFCALC}} = .TRUE.
			{{TAG\|LTHOMAS}} = .TRUE.
			{{TAG\|GGA}} = CA (or PZ)
			{{TAG\|HFSCREEN}} = <math>k_{\rm TF}</math>
			{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1
			{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1

			:where <math>k_{\rm TF}</math> is the Thomas-Fermi screening and with the default value {{TAG\|AEXX}}=1.
	</span>		</span>

Ftran at 10:03, 21 October 2025

2025-10-21T10:03:00Z

← Older revision		Revision as of 10:03, 21 October 2025
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	{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1		{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1

	:with the default ~~values~~ {{TAG\|AEXX~~}}=1, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC~~}}=1.		:with the default value {{TAG\|AEXX}}=1.
	</span>		</span>

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	{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1		{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1

	:with the default values {{TAG\|AEXX~~}}=1, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC~~}}=1.		:with the default values {{TAG\|AEXX}}=1.
	</span>		</span>

Ftran at 09:34, 21 October 2025

2025-10-21T09:34:34Z

← Older revision		Revision as of 09:34, 21 October 2025
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	{{TAG\|GGA}} = CA (or PZ)		{{TAG\|GGA}} = CA (or PZ)
	{{TAG\|HFSCREEN}} = 0.75 # Optimal value for solids		{{TAG\|HFSCREEN}} = 0.75 # Optimal value for solids
			{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1

	:with the default values {{TAG\|AEXX}}=1, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.		:with the default values {{TAG\|AEXX}}=1, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.
Line 56:		Line 57:
	{{TAG\|GGA}} = PE		{{TAG\|GGA}} = PE
	{{TAG\|HFSCREEN}} = 0.91 # Optimal value for the enthalpies of formation of molecules		{{TAG\|HFSCREEN}} = 0.91 # Optimal value for the enthalpies of formation of molecules
			{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1
			{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1

	:with the default values {{TAG\|AEXX}}=1, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.		:with the default values {{TAG\|AEXX}}=1, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.

← Older revision		Revision as of 11:25, 9 February 2026
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	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
	{{TAG\|AEXX}} = <math>\~~varepsilon~~^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon_{\infty}^{-1}</math>
	{{TAG\|BEXX}} = 0.25		{{TAG\|BEXX}} = 0.25
	{{TAG\|HFSCREEN}} = <math>\mu</math>		{{TAG\|HFSCREEN}} = <math>\mu</math>
	{{TAG\|GGA}} = PE		{{TAG\|GGA}} = PE

	:where <math>\~~varepsilon~~^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].		:where <math>\varepsilon_{\infty}^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].
	</span>		</span>

Line 46:		Line 46:
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
	{{TAG\|AEXX}} = <math>\~~varepsilon~~^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon_{\infty}^{-1}</math>
	{{TAG\|HFSCREEN}} = <math>\mu</math>		{{TAG\|HFSCREEN}} = <math>\mu</math>
	{{TAG\|GGA}} = PE		{{TAG\|GGA}} = PE

	:with the default value {{TAG\|BEXX}}=1 and where <math>\~~varepsilon~~^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].		:with the default value {{TAG\|BEXX}}=1 and where <math>\varepsilon_{\infty}^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].
	</span>		</span>

← Older revision		Revision as of 15:10, 3 February 2026
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	<span id="RS-DDH">		<span id="RS-DDH">
	*Dielectric-dependent hybrid (DDH) ~~functional~~ RS-DDH{{cite\|skone:prb:2016}}		*Dielectric-dependent hybrid (DDH) RS-DDH{{cite\|skone:prb:2016}}
			{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
	{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>
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	<span id="DD-RSH-CAM">		<span id="DD-RSH-CAM">
	*Dielectric-dependent hybrid (DDH) ~~functional~~ DD-RSH-CAM{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}		*Dielectric-dependent hybrid (DDH) DD-RSH-CAM,{{cite\|chen2018nonempirical}}DSH{{cite\|cui2018doubly}}
			{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
	{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>
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	*{{TAG\|ALDAX}}, {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} are set to 1-{{TAG\|AEXX}}.		*{{TAG\|ALDAX}}, {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} are set to 1-{{TAG\|AEXX}}.
	*{{TAG\|ALDAC}}, {{TAG\|AGGAC}} and {{TAG\|AMGGAC}} are set to 0 if {{TAG\|AEXX}}{{=}}1 or to 1 if {{TAG\|AEXX}}<math>\neq</math>1.}}		*{{TAG\|ALDAC}}, {{TAG\|AGGAC}} and {{TAG\|AMGGAC}} are set to 0 if {{TAG\|AEXX}}{{=}}1 or to 1 if {{TAG\|AEXX}}<math>\neq</math>1.}}
			*{{TAG\|ALDAX}}=1

	== Related tags and articles ==		== Related tags and articles ==
Line 160:		Line 163:
	{{TAG\|HFSCREEN}},		{{TAG\|HFSCREEN}},
	{{TAG\|LMODELHF}},		{{TAG\|LMODELHF}},
			{{TAG\|LTHOMAS}},
	{{TAG\|LRHFCALC}},		{{TAG\|LRHFCALC}},
	[[Hybrid_functionals:_formalism\|Hybrid functionals: formalism]]		[[Hybrid_functionals:_formalism\|Hybrid functionals: formalism]]

← Older revision		Revision as of 14:22, 3 February 2026
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	</span>		</span>

	<span id="RS-DDH ~~(dielectric-dependent hybrid)~~">		<span id="RS-DDH">
	*Dielectric-dependent hybrid (DDH) functional RS-DDH{{cite\|skone:prb:2016}}		*Dielectric-dependent hybrid (DDH) functional RS-DDH{{cite\|skone:prb:2016}}
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
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	</span>		</span>

	<span id="DD-RSH-CAM ~~(dielectric-dependent hybrid)~~">		<span id="DD-RSH-CAM">
	*Dielectric-dependent hybrid (DDH) functional DD-RSH-CAM{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}		*Dielectric-dependent hybrid (DDH) functional DD-RSH-CAM{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
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	=== Unscreened hybrid functionals ===		=== Unscreened hybrid functionals ===

			<span id="PBE0">
	*PBE0 (PBEh){{cite\|perdew:jcp:1996}}{{cite\|ernzerhof:jcp:99}}{{cite\|adamo:jcp:1999}}		*PBE0 (PBEh){{cite\|perdew:jcp:1996}}{{cite\|ernzerhof:jcp:99}}{{cite\|adamo:jcp:1999}}
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
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	:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0.75, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.		:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0.75, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.
			</span>

			<span id="B3LYP">
	*B3LYP{{cite\|stephens:jpc:94}} with VWN3 (or VWN5) for LDA correlation		*B3LYP{{cite\|stephens:jpc:94}} with VWN3 (or VWN5) for LDA correlation
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
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	:with the default value {{TAG\|ALDAX}}=1-{{TAG\|AEXX}}=0.8.		:with the default value {{TAG\|ALDAX}}=1-{{TAG\|AEXX}}=0.8.
			</span>

			<span id="B3PW91">
	*B3PW91{{cite\|becke:jcp:93}} (using Libxc, see the tag {{TAG\|LIBXC1}})		*B3PW91{{cite\|becke:jcp:93}} (using Libxc, see the tag {{TAG\|LIBXC1}})
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
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	{{TAG\|LIBXC1}} = HYB_GGA_XC_B3PW91 # or 401		{{TAG\|LIBXC1}} = HYB_GGA_XC_B3PW91 # or 401
	{{TAG\|AEXX}} = 0.2		{{TAG\|AEXX}} = 0.2
			</span>

			<span id="B1-WC">
	*B1-WC{{cite\|bilc:prb:08}} (using Libxc, see the tag {{TAG\|LIBXC1}})		*B1-WC{{cite\|bilc:prb:08}} (using Libxc, see the tag {{TAG\|LIBXC1}})
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
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	{{TAG\|LIBXC1}} = HYB_GGA_XC_B1WC # or 412		{{TAG\|LIBXC1}} = HYB_GGA_XC_B1WC # or 412
	{{TAG\|AEXX}} = 0.16		{{TAG\|AEXX}} = 0.16
			</span>

			<span id="SCAN0">
	*SCAN0		*SCAN0
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
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	:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AMGGAX}}=1-{{TAG\|AEXX}}=0.75, and {{TAG\|AMGGAC}}=1.		:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AMGGAX}}=1-{{TAG\|AEXX}}=0.75, and {{TAG\|AMGGAC}}=1.
			</span>

			<span id="Hartree-Fock">
	*Hartree-Fock (no correlation)		*Hartree-Fock (no correlation)
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|AEXX}} = 1		{{TAG\|AEXX}} = 1
			</span>

	:with the default values {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0, {{TAG\|ALDAC}}=0, and {{TAG\|AGGAC}}=0.		:with the default values {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0, {{TAG\|ALDAC}}=0, and {{TAG\|AGGAC}}=0.
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	{{NB\|mind\|Note the default values when {{TAG\|LHFCALC}}{{=}}.TRUE.:		{{NB\|mind\|Note the default values when {{TAG\|LHFCALC}}{{=}}.TRUE.:
	*{{TAG\|ALDAX}}, {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} are set to 1-{{TAG\|AEXX}}.		*{{TAG\|ALDAX}}, {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} are set to 1-{{TAG\|AEXX}}.
	*
	*{{TAG\|ALDAC}}, {{TAG\|AGGAC}} and {{TAG\|AMGGAC}} are set to 0 if {{TAG\|AEXX}}{{=}}1 or to 1 if {{TAG\|AEXX}}<math>\neq</math>1.}}		*{{TAG\|ALDAC}}, {{TAG\|AGGAC}} and {{TAG\|AMGGAC}} are set to 0 if {{TAG\|AEXX}}{{=}}1 or to 1 if {{TAG\|AEXX}}<math>\neq</math>1.}}

← Older revision		Revision as of 14:11, 3 February 2026
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	:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0.75, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.		:with the default values {{TAG\|AEXX}}=0.25, {{TAG\|AGGAX}}=1-{{TAG\|AEXX}}=0.75, {{TAG\|AGGAC}}=1, and {{TAG\|ALDAC}}=1.
			</span>

			<span id="RS-DDH (dielectric-dependent hybrid)">
			*Dielectric-dependent hybrid (DDH) functional RS-DDH{{cite\|skone:prb:2016}}
			{{TAG\|LMODELHF}} = .TRUE.
			{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>
			{{TAG\|BEXX}} = 0.25
			{{TAG\|HFSCREEN}} = <math>\mu</math>
			{{TAG\|GGA}} = PE

			:where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].
	</span>		</span>

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	{{TAG\|GGA}} = PE		{{TAG\|GGA}} = PE

	:where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag.		:with the default value {{TAG\|BEXX}}=1 and where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range-separation parameter. See a detailed description of the DDH functionals in the documentation for the {{TAG\|LMODELHF}} tag as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_%28error-function_screening%29_with_different_mixings\|here]].
	</span>		</span>

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	{{TAG\|LIBXC2}},		{{TAG\|LIBXC2}},
	{{TAG\|AEXX}},		{{TAG\|AEXX}},
			{{TAG\|BEXX}},
	{{TAG\|ALDAX}},		{{TAG\|ALDAX}},
	{{TAG\|ALDAC}},		{{TAG\|ALDAC}},

← Older revision		Revision as of 20:33, 3 February 2026
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	{{TAG\|GGA}} = CA (or PZ)		{{TAG\|GGA}} = CA (or PZ)
	{{TAG\|HFSCREEN}} = 0.75 # Optimal value for solids		{{TAG\|HFSCREEN}} = 0.75 # Optimal value for solids
	{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1		{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is by default not included when {{TAG\|AEXX}}=1

	:with the default value {{TAG\|AEXX}}=1.		:with the default value {{TAG\|AEXX}}=1.
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	{{TAG\|GGA}} = PE		{{TAG\|GGA}} = PE
	{{TAG\|HFSCREEN}} = 0.91 # Optimal value for the enthalpies of formation of molecules		{{TAG\|HFSCREEN}} = 0.91 # Optimal value for the enthalpies of formation of molecules
	{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1		{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is by default not included when {{TAG\|AEXX}}=1
	{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1		{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is by default not included when {{TAG\|AEXX}}=1

	:with the default values {{TAG\|AEXX}}=1.		:with the default values {{TAG\|AEXX}}=1.
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	{{TAG\|GGA}} = CA (or PZ)		{{TAG\|GGA}} = CA (or PZ)
	{{TAG\|HFSCREEN}} = <math>k_{\rm TF}</math>		{{TAG\|HFSCREEN}} = <math>k_{\rm TF}</math>
	{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1		{{TAG\|ALDAC}} = 1.0 # Necessary since correlation is by default not included when {{TAG\|AEXX}}=1
	{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is not included when {{TAG\|AEXX}}=1		{{TAG\|AGGAC}} = 1.0 # Necessary since correlation is by default not included when {{TAG\|AEXX}}=1

	:with the default value {{TAG\|AEXX}}=1 and where <math>k_{\rm TF}</math> is the Thomas-Fermi screening. More details can be found at {{TAG\|LTHOMAS}} as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_(exponential_screening)\|here]].		:with the default value {{TAG\|AEXX}}=1 and where <math>k_{\rm TF}</math> is the Thomas-Fermi screening. More details can be found at {{TAG\|LTHOMAS}} as well as [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_(exponential_screening)\|here]].