List of hybrid functionals - Revision history

Huebsch: /* Range-separated hybrid functionals */

2024-06-14T11:52:30Z

Range-separated hybrid functionals

@@ Line 17: / Line 17: @@
   {{TAG|GGA}} = PE
   {{TAG|HFSCREEN}} = 0.3
 :with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
@@ Line 29: / Line 38: @@
 :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.
 </span>

2024-06-14T09:47:06Z

← Older revision		Revision as of 09:47, 14 June 2024
Line 22:		Line 22:

	<span id="DDH (dielectric-dependent hybrid)">		<span id="DDH (dielectric-dependent hybrid)">
	*~~DDH (dielectric~~-dependent hybrid){{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}		*Dielectric-dependent hybrid (DDH) functional{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
	{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>
Line 28:		Line 28:
	{{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 ~~dielectric-dependent hybrid~~ functionals in the documentation for the {{TAG\|LMODELHF}} tag.		: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.
	</span>		</span>

2024-06-12T11:23:18Z

← Older revision		Revision as of 11:23, 12 June 2024
Line 22:		Line 22:

	<span id="DDH (dielectric-dependent hybrid)">		<span id="DDH (dielectric-dependent hybrid)">
	*DDH{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}		*DDH (dielectric-dependent hybrid){{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
	{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>

2024-06-12T10:49:21Z

← Older revision		Revision as of 10:49, 12 June 2024
Line 21:		Line 21:
	</span>		</span>

	<span id="DDH">		<span id="DDH (dielectric-dependent hybrid)">
	*DDH{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}		*DDH{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.

2024-06-12T09:09:47Z

← Older revision		Revision as of 09:09, 12 June 2024
Line 21:		Line 21:
	</span>		</span>

	<span id="DDH ~~(Dielectric-dependent hybrid)~~">		<span id="DDH">
	*DDH{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}		*DDH{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.
Line 28:		Line 28:
	{{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 ~~these~~ hybrid functionals in the documentation for the {{TAG\|LMODELHF}} tag.		: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 dielectric-dependent hybrid functionals in the documentation for the {{TAG\|LMODELHF}} tag.
	</span>		</span>

2024-06-12T09:07:00Z

← Older revision		Revision as of 09:07, 12 June 2024
Line 21:		Line 21:
	</span>		</span>

	<span id="DDH">		<span id="DDH (Dielectric-dependent hybrid)">
	*DDH{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}		*DDH{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}
	{{TAG\|LMODELHF}} = .TRUE.		{{TAG\|LMODELHF}} = .TRUE.

2024-06-11T13:04:48Z

@@ Line 8: / Line 8: @@
   {{TAG|GGA}} = PE
   {{TAG|HFSCREEN}} = 0.2
 :with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
@@ Line 20: / Line 29: @@
 :where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range separation parameter. See a detailed description of these hybrid functionals in the documentation for the {{TAG|LMODELHF}} tag.
 </span>

2024-06-11T11:43:38Z

← Older revision		Revision as of 11:43, 11 June 2024
Line 17:		Line 17:
	{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>		{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>
	{{TAG\|HFSCREEN}} = <math>\mu</math>		{{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 these hybrid functionals in the documentation for the {{TAG\|LMODELHF}} tag.		:where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range separation parameter. See a detailed description of these hybrid functionals in the documentation for the {{TAG\|LMODELHF}} tag.

2024-06-11T11:36:48Z

← Older revision		Revision as of 11:36, 11 June 2024
Line 18:		Line 18:
	{{TAG\|HFSCREEN}} = <math>\mu</math>		{{TAG\|HFSCREEN}} = <math>\mu</math>

	: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 dielectric-dependent~~ hybrid functionals in the documentation for the {{TAG\|LMODELHF}} tag.		:where <math>\varepsilon^{-1}</math> is the inverse dielectric constant and <math>\mu</math> is the range separation parameter. See a detailed description of these hybrid functionals in the documentation for the {{TAG\|LMODELHF}} tag.
	</span>		</span>

2024-06-11T11:35:51Z

Range-separated hybrid functionals

← Older revision		Revision as of 11:35, 11 June 2024
Line 10:		Line 10:

	: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="DDH">
			*DDH{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}
			{{TAG\|LMODELHF}} = .TRUE.
			{{TAG\|AEXX}} = <math>\varepsilon^{-1}</math>
			{{TAG\|HFSCREEN}} = <math>\mu</math>

			: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 dielectric-dependent hybrid functionals in the documentation for the {{TAG\|LMODELHF}} tag.
	</span>		</span>