Time-dependent density-functional theory calculations - Revision history

Huebsch at 14:00, 28 February 2025

2025-02-28T14:00:14Z

← Older revision		Revision as of 14:00, 28 February 2025
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	<references/>		<references/>
	----		----
	[[Category:Time-dependent density functional theory]][[Category:Howto]]		[[Category:Time-dependent density-functional theory]][[Category:Howto]]

Tal: Tal moved page Construction:Time-dependent density-functional theory calculations to Time-dependent density-functional theory calculations

2024-02-07T17:44:27Z

Tal moved page Construction:Time-dependent density-functional theory calculations to Time-dependent density-functional theory calculations

← Older revision	Revision as of 17:44, 7 February 2024
(No difference)

Tal: /* Time-dependent Hartree-Fock */

2024-02-07T17:42:50Z

Time-dependent Hartree-Fock

← Older revision		Revision as of 17:42, 7 February 2024
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	# ground-state calculation		# ground-state calculation
	# optical absorption calculation		# optical absorption calculation
	For example, an optical absorption calculation of bulk Si can be performed using a dielectric-dependent hybrid-functional described in Refs. {{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}{{cite\|liu2019assessing}}.		For example, an optical absorption calculation of bulk Si can be performed using a dielectric-dependent hybrid-functional described in Refs.{{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}{{cite\|liu2019assessing}}.

	{{TAG\|SYSTEM}} = Si		{{TAG\|SYSTEM}} = Si

Tal: /* Time-dependent Hartree-Fock */

2024-02-07T17:42:20Z

Time-dependent Hartree-Fock

← Older revision		Revision as of 17:42, 7 February 2024
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	# ground-state calculation		# ground-state calculation
	# optical absorption calculation		# optical absorption calculation
	For example, an optical absorption calculation of bulk Si can be performed using a dielectric-dependent hybrid-functional described in ~~Ref~~. {{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}{{cite\|liu2019assessing}}.		For example, an optical absorption calculation of bulk Si can be performed using a dielectric-dependent hybrid-functional described in Refs. {{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}{{cite\|liu2019assessing}}.

	{{TAG\|SYSTEM}} = Si		{{TAG\|SYSTEM}} = Si

Tal: /* Time-dependent Hartree-Fock */

2024-02-07T17:42:06Z

Time-dependent Hartree-Fock

← Older revision		Revision as of 17:42, 7 February 2024
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	# ground-state calculation		# ground-state calculation
	# optical absorption calculation		# optical absorption calculation
	For example, an optical absorption calculation of bulk Si can be performed using a dielectric-dependent hybrid-functional described in Ref. {{cite\|chen2018nonempirical}},{{cite\|cui2018doubly}},{{cite\|liu2019assessing}}.		For example, an optical absorption calculation of bulk Si can be performed using a dielectric-dependent hybrid-functional described in Ref. {{cite\|chen2018nonempirical}}{{cite\|cui2018doubly}}{{cite\|liu2019assessing}}.

	{{TAG\|SYSTEM}} = Si		{{TAG\|SYSTEM}} = Si

Tal: /* Time-dependent Hartree-Fock */

2024-02-07T17:41:54Z

Time-dependent Hartree-Fock

← Older revision		Revision as of 17:41, 7 February 2024
Line 11:		Line 11:
	# ground-state calculation		# ground-state calculation
	# optical absorption calculation		# optical absorption calculation
	For example, an optical absorption calculation of bulk Si can be performed using a dielectric-dependent hybrid-functional described in Ref. {{cite\|chen2018nonempirical}}.		For example, an optical absorption calculation of bulk Si can be performed using a dielectric-dependent hybrid-functional described in Ref. {{cite\|chen2018nonempirical}},{{cite\|cui2018doubly}},{{cite\|liu2019assessing}}.

	{{TAG\|SYSTEM}} = Si		{{TAG\|SYSTEM}} = Si

Tal: /* Time-dependent Hartree-Fock */

2024-02-07T17:35:30Z

Time-dependent Hartree-Fock

← Older revision		Revision as of 17:35, 7 February 2024
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	== Time-dependent Hartree-Fock ==		== Time-dependent Hartree-Fock ==
	The TDHF calculations can be performed in two steps: ~~the~~ ground-state calculation ~~and the~~ optical absorption calculation. For example, an optical absorption calculation of bulk Si can be performed using a dielectric-dependent hybrid-functional described in Ref. {{cite\|chen2018nonempirical}}.		The TDHF calculations can be performed in two steps:
			# ground-state calculation
			# optical absorption calculation
			For example, an optical absorption calculation of bulk Si can be performed using a dielectric-dependent hybrid-functional described in Ref. {{cite\|chen2018nonempirical}}.

	{{TAG\|SYSTEM}} = Si		{{TAG\|SYSTEM}} = Si

Tal at 17:34, 7 February 2024

2024-02-07T17:34:39Z

← Older revision		Revision as of 17:34, 7 February 2024
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	== Time-dependent DFT calculation ==		== Time-dependent DFT calculation ==
	The TDDFT calculation using the PBE exchange-correlation kernel can be performed by disabling the ladder diagrams {{TAG\|LADDER}} = .FALSE.., i.e., only the PBE exchange-correlation kernel is present in the Hamiltonian.		The TDDFT calculation using the PBE exchange-correlation kernel can be performed by disabling the ladder diagrams {{TAG\|LADDER}} = .FALSE., i.e., only the PBE exchange-correlation kernel is present in the Hamiltonian.

	{{TAG\|SYSTEM}} = Si		{{TAG\|SYSTEM}} = Si

Tal at 16:51, 7 February 2024

2024-02-07T16:51:07Z

← Older revision		Revision as of 16:51, 7 February 2024
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	{{TAG\|LHARTREE}} = .TRUE.		{{TAG\|LHARTREE}} = .TRUE.
	{{TAG\|LADDER}} = .FALSE.		{{TAG\|LADDER}} = .FALSE.
	{{NB\|mind\|In TDDFT calculation, where the ladder diagrams are not included ({{TAG\|LADDER}}{{=}}.FALSE, the resulting dielectric function lacks the excitonic effects.\|}}		{{NB\|mind\|In TDDFT calculation, where the ladder diagrams are not included ({{TAG\|LADDER}}{{=}}.FALSE.) or the fraction of exact exchange in the kernel is zero ({{TAG\|AEXX}}{{=}}0), the resulting dielectric function lacks the excitonic effects.\|}}

	VASP tries to use sensible defaults, but it is highly recommended to check the {{FILE\|OUTCAR}} file and make sure that the right bands are included. The tag {{TAG\|OMEGAMAX}} specifies the maximum excitation energy of included electron-hole pairs and the pairs with the one-electron energy difference beyond this limit are not included in the Hamiltonian.		VASP tries to use sensible defaults, but it is highly recommended to check the {{FILE\|OUTCAR}} file and make sure that the right bands are included. The tag {{TAG\|OMEGAMAX}} specifies the maximum excitation energy of included electron-hole pairs and the pairs with the one-electron energy difference beyond this limit are not included in the Hamiltonian.

Tal at 16:49, 7 February 2024

2024-02-07T16:49:44Z

← Older revision		Revision as of 16:49, 7 February 2024
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	{{TAG\|LHARTREE}} = .TRUE.		{{TAG\|LHARTREE}} = .TRUE.
	{{TAG\|LADDER}} = .FALSE.		{{TAG\|LADDER}} = .FALSE.
	{{NB\|mind\|In ~~the~~ TDDFT calculation, where the ladder diagrams are not included, the resulting dielectric function lacks the excitonic effects.\|}}		{{NB\|mind\|In TDDFT calculation, where the ladder diagrams are not included ({{TAG\|LADDER}}{{=}}.FALSE, the resulting dielectric function lacks the excitonic effects.\|}}

	VASP tries to use sensible defaults, but it is highly recommended to check the {{FILE\|OUTCAR}} file and make sure that the right bands are included. The tag {{TAG\|OMEGAMAX}} specifies the maximum excitation energy of included electron-hole pairs and the pairs with the one-electron energy difference beyond this limit are not included in the Hamiltonian.		VASP tries to use sensible defaults, but it is highly recommended to check the {{FILE\|OUTCAR}} file and make sure that the right bands are included. The tag {{TAG\|OMEGAMAX}} specifies the maximum excitation energy of included electron-hole pairs and the pairs with the one-electron energy difference beyond this limit are not included in the Hamiltonian.
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	== Calculations at finite wavevectors ==		== Calculations at finite wavevectors ==
	Calculations at finite wavevectors can be performed in the same manner as in the [[BSE calculations#Calculations at finite wavevectors\|BSE]].		Calculations at finite wavevectors can be performed in the same manner as in the [[BSE calculations#Calculations at finite wavevectors\|BSE]].


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

	----		----
	[[Category:Time-dependent density functional theory]][[Category:Howto]]		[[Category:Time-dependent density functional theory]][[Category:Howto]]

← Older revision		Revision as of 16:51, 7 February 2024
Line 54:		Line 54:
	{{TAG\|LHARTREE}} = .TRUE.		{{TAG\|LHARTREE}} = .TRUE.
	{{TAG\|LADDER}} = .FALSE.		{{TAG\|LADDER}} = .FALSE.
	{{NB\|mind\|In TDDFT calculation, where the ladder diagrams are not included ({{TAG\|LADDER}}{{=}}.FALSE, the resulting dielectric function lacks the excitonic effects.\|}}		{{NB\|mind\|In TDDFT calculation, where the ladder diagrams are not included ({{TAG\|LADDER}}{{=}}.FALSE.) or the fraction of exact exchange in the kernel is zero ({{TAG\|AEXX}}{{=}}0), the resulting dielectric function lacks the excitonic effects.\|}}

	VASP tries to use sensible defaults, but it is highly recommended to check the {{FILE\|OUTCAR}} file and make sure that the right bands are included. The tag {{TAG\|OMEGAMAX}} specifies the maximum excitation energy of included electron-hole pairs and the pairs with the one-electron energy difference beyond this limit are not included in the Hamiltonian.		VASP tries to use sensible defaults, but it is highly recommended to check the {{FILE\|OUTCAR}} file and make sure that the right bands are included. The tag {{TAG\|OMEGAMAX}} specifies the maximum excitation energy of included electron-hole pairs and the pairs with the one-electron energy difference beyond this limit are not included in the Hamiltonian.