List of hybrid functionals - Revision history

Csheldon: /* Unscreened hybrid functionals */

2026-09-23T14:45:59Z

Unscreened hybrid functionals

← Older revision		Revision as of 14:45, 23 September 2026
Line 135:		Line 135:

	<span id="DDH">		<span id="DDH">
	*~~DD-PBEH~~{{Cite\|alkauskas:pssb:2011}}{{Cite\|skone:prb:2014}}		*DDH{{Cite\|alkauskas:pssb:2011}}{{Cite\|skone:prb:2014}}
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|GGA}} = PE		{{TAG\|GGA}} = PE

Csheldon: /* Unscreened hybrid functionals */

2026-09-23T14:43:26Z

Unscreened hybrid functionals

← Older revision		Revision as of 14:43, 23 September 2026
Line 134:		Line 134:
	</span>		</span>

	<span id="~~DD-PBEH~~">		<span id="DDH">
	*DD-PBEH{{Cite\|alkauskas:pssb:2011}}{{Cite\|skone:prb:2014}}		*DD-PBEH{{Cite\|alkauskas:pssb:2011}}{{Cite\|skone:prb:2014}}
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.

Csheldon: /* Unscreened hybrid functionals */

2026-09-23T14:36:09Z

Unscreened hybrid functionals

← Older revision		Revision as of 14:36, 23 September 2026
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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="DD-PBEH">
			*DD-PBEH{{Cite\|alkauskas:pssb:2011}}{{Cite\|skone:prb:2014}}
			{{TAG\|LHFCALC}} = .TRUE.
			{{TAG\|GGA}} = PE
			{{TAG\|AEXX}} = <math>\varepsilon_{\infty}^{-1}</math>
	</span>		</span>

	<span id="DD-r2SCANH">		<span id="DD-r2SCANH">
	*DD-r2SCANH		*DD-r2SCANH{{Cite\|riemelmoser:natcomm:2026}}
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|METAGGA}} = R2SCAN		{{TAG\|METAGGA}} = R2SCAN

Csheldon: /* Unscreened hybrid functionals */

2026-09-23T14:27:09Z

Unscreened hybrid functionals

← Older revision		Revision as of 14:27, 23 September 2026
Line 135:		Line 135:

	<span id="DD-r2SCANH">		<span id="DD-r2SCANH">
	*~~SCAN0~~		*DD-r2SCANH
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|METAGGA}} = R2SCAN		{{TAG\|METAGGA}} = R2SCAN
	{{TAG\|AEXX}} = <math>\varepsilon_{\infty}^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon_{\infty}^{-1}</math>

	~~:with the default values {{TAG\|AMGGAC}}=1.~~
	</span>		</span>

Csheldon: /* Unscreened hybrid functionals */

2026-09-23T14:22:51Z

Unscreened hybrid functionals

← Older revision		Revision as of 14:22, 23 September 2026
Line 132:		Line 132:

	: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="DD-r2SCANH">
			*SCAN0
			{{TAG\|LHFCALC}} = .TRUE.
			{{TAG\|METAGGA}} = R2SCAN
			{{TAG\|AEXX}} = <math>\varepsilon_{\infty}^{-1}</math>

			:with the default values {{TAG\|AMGGAC}}=1.
	</span>		</span>

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
Line 50:		Line 50:
	{{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
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

	: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>
Line 42:		Line 43:

	<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>
Line 143:		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 ==
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 11:25, 9 February 2026
Line 34:		Line 34:
	{{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
Line 31:		Line 31:

	<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>
Line 42:		Line 43:

	<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>
Line 143:		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 ==
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 20:33, 3 February 2026
Line 59:		Line 59:
	{{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.
Line 70:		Line 70:
	{{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.
Line 82:		Line 82:
	{{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]].