Category:NMR - Revision history

Csheldon: /* Tutorials */

2026-04-27T15:10:55Z

Tutorials

← Older revision		Revision as of 15:10, 27 April 2026
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	=== Tutorials ===		=== Tutorials ===
	*Tutorial for {{Tutorial\|nmr:part1\|chemical shielding calculations}}.		*Tutorial for {{Tutorial\|nmr:part1\|chemical shielding calculations}}.
	*Tutorial for {{Tutorial\|nmr:part2\|coupling constants and two-center correction calculations}}		*Tutorial for {{Tutorial\|nmr:part2\|coupling constants and two-center correction calculations}}.
	*Tutorial for {{Tutorial\|nmr:part3\|NICS and current calculations}}.		*Tutorial for {{Tutorial\|nmr:part3\|NICS and current calculations}}.

Liebetreu: Reverted edit by Liebetreu (talk) to last revision by Csheldon

2026-04-15T12:37:19Z

Reverted edit by Liebetreu (talk) to last revision by Csheldon

← Older revision		Revision as of 12:37, 15 April 2026
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	:<math>		:<math>
	\~~mathbf~~{B}_{\~~mathrm~~{in}}^{(1)}(\~~mathbf~~{G}=0) = \frac{8 \pi}{3} \chi \~~mathbf~~{B}_{ext},		\textbf{B}_{\textrm{in}}^{(1)}(\textbf{G}=0) = \frac{8 \pi}{3} \chi \textbf{B}_{ext},
	</math>		</math>

	where <math>\~~mathbf~~{B}_{ext}</math> is the external magnetic field and <math>\~~mathbf~~{B}_{\~~mathrm~~{in}}^{(1)}</math> is the induced magnetic field. This must be taken into account for the chemical shielding as a G=0 contribution.		where <math>\textbf{B}_{ext}</math> is the external magnetic field and <math>\textbf{B}_{\textrm{in}}^{(1)}</math> is the induced magnetic field. This must be taken into account for the chemical shielding as a G=0 contribution.

	It is calculated within linear response theory ({{TAG\|LCHIMAG\|True}}), where a key variable ''Q<sub>ij</sub>'' is approximated in two ways. The so-called ''pGv'' approximation is used by default {{Cite\|yates:prb:2007}}, where ''p'' is momentum, ''v'' is velocity, and ''G'' is a Green's function. An alternative approach, the ''vGv'' approximation is available to calculate the susceptibility {{Cite\|avezac:prb:2007}}. See {{TAG\|LVGVCALC}} and {{TAG\|LVGVAPPL}} to control the approximation.		It is calculated within linear response theory ({{TAG\|LCHIMAG\|True}}), where a key variable ''Q<sub>ij</sub>'' is approximated in two ways. The so-called ''pGv'' approximation is used by default {{Cite\|yates:prb:2007}}, where ''p'' is momentum, ''v'' is velocity, and ''G'' is a Green's function. An alternative approach, the ''vGv'' approximation is available to calculate the susceptibility {{Cite\|avezac:prb:2007}}. See {{TAG\|LVGVCALC}} and {{TAG\|LVGVAPPL}} to control the approximation.
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	* Learn [[Calculating the magnetic susceptibility\|how to perform a magnetic susceptibility calculation.]]		* Learn [[Calculating the magnetic susceptibility\|how to perform a magnetic susceptibility calculation.]]
	<div style="clear:both;"></div>		<div style="clear:both;"></div>

	==Quadrupolar nuclei - electric field gradient==		==Quadrupolar nuclei - electric field gradient==
	[[File:Quadrupolar_efg.png\|250px\|thumb\|The quadrupolar electric field of a nitrogen nucleus coupling to electric field gradient ''V'' in MAPbI3 (methyl ammonium lead (III) iodide)]]		[[File:Quadrupolar_efg.png\|250px\|thumb\|The quadrupolar electric field of a nitrogen nucleus coupling to electric field gradient ''V'' in MAPbI3 (methyl ammonium lead (III) iodide)]]

Liebetreu: /* Magnetic susceptibility */

2026-04-14T11:51:00Z

Magnetic susceptibility

← Older revision		Revision as of 11:51, 14 April 2026
Line 23:		Line 23:

	:<math>		:<math>
	\~~textbf~~{B}_{\~~textrm~~{in}}^{(1)}(\~~textbf~~{G}=0) = \frac{8 \pi}{3} \chi \~~textbf~~{B}_{ext},		\mathbf{B}_{\mathrm{in}}^{(1)}(\mathbf{G}=0) = \frac{8 \pi}{3} \chi \mathbf{B}_{ext},
	</math>		</math>

	where <math>\~~textbf~~{B}_{ext}</math> is the external magnetic field and <math>\~~textbf~~{B}_{\~~textrm~~{in}}^{(1)}</math> is the induced magnetic field. This must be taken into account for the chemical shielding as a G=0 contribution.		where <math>\mathbf{B}_{ext}</math> is the external magnetic field and <math>\mathbf{B}_{\mathrm{in}}^{(1)}</math> is the induced magnetic field. This must be taken into account for the chemical shielding as a G=0 contribution.

	It is calculated within linear response theory ({{TAG\|LCHIMAG\|True}}), where a key variable ''Q<sub>ij</sub>'' is approximated in two ways. The so-called ''pGv'' approximation is used by default {{Cite\|yates:prb:2007}}, where ''p'' is momentum, ''v'' is velocity, and ''G'' is a Green's function. An alternative approach, the ''vGv'' approximation is available to calculate the susceptibility {{Cite\|avezac:prb:2007}}. See {{TAG\|LVGVCALC}} and {{TAG\|LVGVAPPL}} to control the approximation.		It is calculated within linear response theory ({{TAG\|LCHIMAG\|True}}), where a key variable ''Q<sub>ij</sub>'' is approximated in two ways. The so-called ''pGv'' approximation is used by default {{Cite\|yates:prb:2007}}, where ''p'' is momentum, ''v'' is velocity, and ''G'' is a Green's function. An alternative approach, the ''vGv'' approximation is available to calculate the susceptibility {{Cite\|avezac:prb:2007}}. See {{TAG\|LVGVCALC}} and {{TAG\|LVGVAPPL}} to control the approximation.
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	* Learn [[Calculating the magnetic susceptibility\|how to perform a magnetic susceptibility calculation.]]		* Learn [[Calculating the magnetic susceptibility\|how to perform a magnetic susceptibility calculation.]]
	<div style="clear:both;"></div>		<div style="clear:both;"></div>

	==Quadrupolar nuclei - electric field gradient==		==Quadrupolar nuclei - electric field gradient==
	[[File:Quadrupolar_efg.png\|250px\|thumb\|The quadrupolar electric field of a nitrogen nucleus coupling to electric field gradient ''V'' in MAPbI3 (methyl ammonium lead (III) iodide)]]		[[File:Quadrupolar_efg.png\|250px\|thumb\|The quadrupolar electric field of a nitrogen nucleus coupling to electric field gradient ''V'' in MAPbI3 (methyl ammonium lead (III) iodide)]]

Csheldon: /* Additional resources */

2026-03-24T13:54:28Z

Additional resources

← Older revision		Revision as of 13:54, 24 March 2026
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	== Additional resources ==		== Additional resources ==
	=== Lectures ===		=== Lectures ===
	*Lecture on ~~[https~~:~~//youtu.be/CyALJ8Qb1yk~~ PAW, GIPAW, and NMR theory].		*Lecture on {{Video\|paw_nmr:gilles:2025\|PAW, GIPAW, and NMR theory}}.
	*Lecture on ~~[https~~:~~//youtu.be/Jw8oFzh9Z3k~~ NMR theory and calculations].		*Lecture on {{Video\|nmr:gilles:2025\|NMR theory and calculations}}.

	=== Tutorials ===		=== Tutorials ===
	*Tutorial for ~~[https~~:~~//vasp.at/tutorials/latest/nmr/~~part1 chemical shielding calculations].		*Tutorial for {{Tutorial\|nmr:part1\|chemical shielding calculations}}.
	*Tutorial for ~~[https~~:~~//vasp.at/tutorials/latest/nmr/~~part2 coupling constants and two-center correction calculations].		*Tutorial for {{Tutorial\|nmr:part2\|coupling constants and two-center correction calculations}}
	*Tutorial for ~~[https~~:~~//vasp.at/tutorials/latest/nmr/~~part3 NICS and current calculations].		*Tutorial for {{Tutorial\|nmr:part3\|NICS and current calculations}}.

	==References==		==References==

	[[Category:Linear response]][[Category:Magnetism]]		[[Category:Linear response]][[Category:Magnetism]]

Csheldon: /* Tutorials */

2026-03-10T13:46:34Z

Tutorials

← Older revision		Revision as of 13:46, 10 March 2026
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	*Lecture on [https://youtu.be/Jw8oFzh9Z3k NMR theory and calculations].		*Lecture on [https://youtu.be/Jw8oFzh9Z3k NMR theory and calculations].
	=== Tutorials ===		=== Tutorials ===
	~~Coming soon ...~~
	~~<!--~~
	*Tutorial for [https://vasp.at/tutorials/latest/nmr/part1 chemical shielding calculations].		*Tutorial for [https://vasp.at/tutorials/latest/nmr/part1 chemical shielding calculations].
	*Tutorial for [https://vasp.at/tutorials/latest/nmr/part2 coupling constants and two-center correction calculations].		*Tutorial for [https://vasp.at/tutorials/latest/nmr/part2 coupling constants and two-center correction calculations].
	*Tutorial for [https://vasp.at/tutorials/latest/nmr/part3 NICS and current calculations].		*Tutorial for [https://vasp.at/tutorials/latest/nmr/part3 NICS and current calculations].
	~~-->~~

	==References==		==References==

	[[Category:Linear response]][[Category:Magnetism]]		[[Category:Linear response]][[Category:Magnetism]]

Csheldon at 13:16, 12 February 2026

2026-02-12T13:16:48Z

← Older revision		Revision as of 13:16, 12 February 2026
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	<div style="clear:both;"></div>		<div style="clear:both;"></div>

	== Tutorials ==		== Additional resources ==
			=== Lectures ===
			*Lecture on [https://youtu.be/CyALJ8Qb1yk PAW, GIPAW, and NMR theory].
			*Lecture on [https://youtu.be/Jw8oFzh9Z3k NMR theory and calculations].
			=== Tutorials ===
	Coming soon ...		Coming soon ...
	<!--		<!--
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	*Tutorial for [https://vasp.at/tutorials/latest/nmr/part3 NICS and current calculations].		*Tutorial for [https://vasp.at/tutorials/latest/nmr/part3 NICS and current calculations].
	-->		-->
	*Lecture on [https://youtu.be/CyALJ8Qb1yk PAW, GIPAW, and NMR theory].
	*Lecture on [https://youtu.be/Jw8oFzh9Z3k NMR theory and calculations].

	==References==		==References==

	[[Category:Linear response]][[Category:Magnetism]]		[[Category:Linear response]][[Category:Magnetism]]

Singraber at 08:15, 24 October 2025

2025-10-24T08:15:06Z

← Older revision		Revision as of 08:15, 24 October 2025
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	</math>		</math>

	VASP can efficiently compute electronic properties in bulk systems thanks to the [[projector-augmented wave]] (PAW) method which takes advantage of [[pseudopotentials]] and a [[:Category:Pseudopotentials#Theory\|frozen core approximation]]. However, the [[PAW formalism\|standard PAW transformation]] does not fully account for how the gauge field <math>A</math> interacts with the reconstructed wavefunctions in the augmentation regions (near atomic cores). Thus, NMR calculations ({{~~TAGO~~\|LCHIMAG\|True}}) are based on an extended version of the [[PAW method]], the gauge-invariant PAW (GIPAW) method{{Cite\|pickard:prb:2001}}{{Cite\|yates:prb:2007}} that properly ensures the gauge invariance. The NMR currents ({{TAG\|WRT_NMRCUR}}) are computed using linear response theory.		VASP can efficiently compute electronic properties in bulk systems thanks to the [[projector-augmented wave]] (PAW) method which takes advantage of [[pseudopotentials]] and a [[:Category:Pseudopotentials#Theory\|frozen core approximation]]. However, the [[PAW formalism\|standard PAW transformation]] does not fully account for how the gauge field <math>A</math> interacts with the reconstructed wavefunctions in the augmentation regions (near atomic cores). Thus, NMR calculations ({{TAG\|LCHIMAG\|True}}) are based on an extended version of the [[PAW method]], the gauge-invariant PAW (GIPAW) method{{Cite\|pickard:prb:2001}}{{Cite\|yates:prb:2007}} that properly ensures the gauge invariance. The NMR currents ({{TAG\|WRT_NMRCUR}}) are computed using linear response theory.

	* Learn [[Calculating the chemical shieldings\|how to calculate the chemical shielding]].		* Learn [[Calculating the chemical shieldings\|how to calculate the chemical shielding]].
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	where <math>\textbf{B}_{ext}</math> is the external magnetic field and <math>\textbf{B}_{\textrm{in}}^{(1)}</math> is the induced magnetic field. This must be taken into account for the chemical shielding as a G=0 contribution.		where <math>\textbf{B}_{ext}</math> is the external magnetic field and <math>\textbf{B}_{\textrm{in}}^{(1)}</math> is the induced magnetic field. This must be taken into account for the chemical shielding as a G=0 contribution.

	It is calculated within linear response theory ({{~~TAGO~~\|LCHIMAG\|True}}), where a key variable ''Q<sub>ij</sub>'' is approximated in two ways. The so-called ''pGv'' approximation is used by default {{Cite\|yates:prb:2007}}, where ''p'' is momentum, ''v'' is velocity, and ''G'' is a Green's function. An alternative approach, the ''vGv'' approximation is available to calculate the susceptibility {{Cite\|avezac:prb:2007}}. See {{TAG\|LVGVCALC}} and {{TAG\|LVGVAPPL}} to control the approximation.		It is calculated within linear response theory ({{TAG\|LCHIMAG\|True}}), where a key variable ''Q<sub>ij</sub>'' is approximated in two ways. The so-called ''pGv'' approximation is used by default {{Cite\|yates:prb:2007}}, where ''p'' is momentum, ''v'' is velocity, and ''G'' is a Green's function. An alternative approach, the ''vGv'' approximation is available to calculate the susceptibility {{Cite\|avezac:prb:2007}}. See {{TAG\|LVGVCALC}} and {{TAG\|LVGVAPPL}} to control the approximation.

	* Learn [[Calculating the magnetic susceptibility\|how to perform a magnetic susceptibility calculation.]]		* Learn [[Calculating the magnetic susceptibility\|how to perform a magnetic susceptibility calculation.]]
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	</math>		</math>

	<math>A^I_{iso}</math> is calculated based on the spin-density{{Cite\|szasz:prb:2013}} and <math>A^I_{ani}</math> is calculated based on the dipolar-dipolar contribution terms <math>W_{i,j}(\textbf{R})</math>. The hyperfine tensor calculation itself is defined using {{~~TAGO~~\|LHYPERFINE\|True}}. Both the Fermi contact and dipolar contribution terms are related to the nuclear gyromagnetic moment γ, which are controlled by setting {{TAG\|NGYROMAG}}.		<math>A^I_{iso}</math> is calculated based on the spin-density{{Cite\|szasz:prb:2013}} and <math>A^I_{ani}</math> is calculated based on the dipolar-dipolar contribution terms <math>W_{i,j}(\textbf{R})</math>. The hyperfine tensor calculation itself is defined using {{TAG\|LHYPERFINE\|True}}. Both the Fermi contact and dipolar contribution terms are related to the nuclear gyromagnetic moment γ, which are controlled by setting {{TAG\|NGYROMAG}}.

	* Learn [[Calculating the hyperfine coupling constant\|how to perform a hyperfine coupling calculation.]]		* Learn [[Calculating the hyperfine coupling constant\|how to perform a hyperfine coupling calculation.]]

Csheldon: /* Tutorials */

2025-09-22T10:27:11Z

Tutorials

← Older revision		Revision as of 10:27, 22 September 2025
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	*Tutorial for [https://vasp.at/tutorials/latest/nmr/part3 NICS and current calculations].		*Tutorial for [https://vasp.at/tutorials/latest/nmr/part3 NICS and current calculations].
	-->		-->
			*Lecture on [https://youtu.be/CyALJ8Qb1yk PAW, GIPAW, and NMR theory].
			*Lecture on [https://youtu.be/Jw8oFzh9Z3k NMR theory and calculations].

	==References==		==References==

	[[Category:Linear response]][[Category:Magnetism]]		[[Category:Linear response]][[Category:Magnetism]]

Csheldon at 13:04, 28 May 2025

2025-05-28T13:04:29Z

← Older revision		Revision as of 13:04, 28 May 2025
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	* Learn [[Calculating the hyperfine coupling constant\|how to perform a hyperfine coupling calculation.]]		* Learn [[Calculating the hyperfine coupling constant\|how to perform a hyperfine coupling calculation.]]
	<div style="clear:both;"></div>		<div style="clear:both;"></div>


	== Tutorials ==		== Tutorials ==

Csheldon at 13:04, 28 May 2025

2025-05-28T13:04:16Z

← Older revision		Revision as of 13:04, 28 May 2025
Line 71:		Line 71:
	* Learn [[Calculating the hyperfine coupling constant\|how to perform a hyperfine coupling calculation.]]		* Learn [[Calculating the hyperfine coupling constant\|how to perform a hyperfine coupling calculation.]]
	<div style="clear:both;"></div>		<div style="clear:both;"></div>


			== Tutorials ==
			Coming soon ...
			<!--
			*Tutorial for [https://vasp.at/tutorials/latest/nmr/part1 chemical shielding calculations].
			*Tutorial for [https://vasp.at/tutorials/latest/nmr/part2 coupling constants and two-center correction calculations].
			*Tutorial for [https://vasp.at/tutorials/latest/nmr/part3 NICS and current calculations].
			-->

	==References==		==References==

	[[Category:Linear response]][[Category:Magnetism]]		[[Category:Linear response]][[Category:Magnetism]]