Wolf method - Revision history

38.86.33.47 at 18:10, 13 October 2023

2023-10-13T18:10:00Z

← Older revision		Revision as of 20:10, 13 October 2023
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	The '''Wolf method''' <ref>[http://dx.doi.org/10.1103/PhysRevLett.68.3315 Dieter Wolf "Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem", Physical Review Letters '''68''' pp. 3315-3318 (1992)]</ref>. In order to calculate a volumetric property, the interaction between an ion and all the rest of the ions up to an infinite distance should be taken into account. However, in practice, summation has to be truncated somewhere. If the truncation is spherical, the sphere considered is not always electrically neutral, as the number of positive and negative ions at a distance no higher than cut ~~radium~~ is not the same. Of course, the charge excess is located in a shell whose thickness equals to the distance between neighbor ions. D. Wolf proposed the approximation that all the charge excess can be considered to be located exactly on the surface of truncation sphere: that is to say to consider the shell infinitely thin. Under this approximation, the potential energy of an ion can be calculated as the summation of the interaction of that ion with the rest of the ions contained in that sphere plus a correction term due to the interaction with the charged surface.		The '''Wolf method''' <ref>[http://dx.doi.org/10.1103/PhysRevLett.68.3315 Dieter Wolf "Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem", Physical Review Letters '''68''' pp. 3315-3318 (1992)]</ref>. In order to calculate a volumetric property, the interaction between an ion and all the rest of the ions up to an infinite distance should be taken into account. However, in practice, summation has to be truncated somewhere. If the truncation is spherical, the sphere considered is not always electrically neutral, as the number of positive and negative ions at a distance no higher than the cut radius is not the same. Of course, the charge excess is located in a shell whose thickness equals to the distance between neighbor ions. D. Wolf proposed the approximation that all the charge excess can be considered to be located exactly on the surface of truncation sphere: that is to say to consider the shell infinitely thin. Under this approximation, the potential energy of an ion can be calculated as the summation of the interaction of that ion with the rest of the ions contained in that sphere plus a correction term due to the interaction with the charged surface.

	:<math>E_{i} (R_{c})\approx E_{i}^{tot}(R_{c}) + E_{i}^{neutr}(R_{c})		:<math>E_{i} (R_{c})\approx E_{i}^{tot}(R_{c}) + E_{i}^{neutr}(R_{c})

Carl McBride: Added a recent publication + slight tidy

2015-09-21T15:48:02Z

Added a recent publication + slight tidy

← Older revision		Revision as of 17:48, 21 September 2015
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	The '''Wolf method'''. In order to calculate a volumetric property, the interaction between an ion and all the rest of the ions up to an infinite distance should be taken into account. However, in practice, summation has to be truncated somewhere. If the truncation is spherical, the sphere considered is not always electrically neutral, as the number of positive and negative ions at a distance no higher than cut radium is not the same. Of course, the charge excess is located in a shell whose thickness equals to the distance between neighbor ions. D. Wolf proposed the approximation that all the charge excess can be considered to be located exactly on the surface of truncation sphere: that is to say to consider the shell infinitely thin. Under this approximation, the potential energy of an ion can be calculated as the summation of the interaction of that ion with the rest of the ions contained in that sphere plus a correction term due to the interaction with the charged surface.		The '''Wolf method''' <ref>[http://dx.doi.org/10.1103/PhysRevLett.68.3315 Dieter Wolf "Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem", Physical Review Letters '''68''' pp. 3315-3318 (1992)]</ref>. In order to calculate a volumetric property, the interaction between an ion and all the rest of the ions up to an infinite distance should be taken into account. However, in practice, summation has to be truncated somewhere. If the truncation is spherical, the sphere considered is not always electrically neutral, as the number of positive and negative ions at a distance no higher than cut radium is not the same. Of course, the charge excess is located in a shell whose thickness equals to the distance between neighbor ions. D. Wolf proposed the approximation that all the charge excess can be considered to be located exactly on the surface of truncation sphere: that is to say to consider the shell infinitely thin. Under this approximation, the potential energy of an ion can be calculated as the summation of the interaction of that ion with the rest of the ions contained in that sphere plus a correction term due to the interaction with the charged surface.

	:<math>E_{i} (R_{c})\approx E_{i}^{tot}(R_{c}) + E_{i}^{neutr}(R_{c})		:<math>E_{i} (R_{c})\approx E_{i}^{tot}(R_{c}) + E_{i}^{neutr}(R_{c})
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	:<math>U = U_{real} + U_{self}</math>		:<math>U = U_{real} + U_{self}</math>


	==See also==		==See also==
	*[[Ewald sum]]		*[[Ewald sum]]
	==References==		==References==
	~~#[http:~~/~~/dx.doi.org/10.1103/PhysRevLett.68.3315 Dieter Wolf "Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem", Physical Review Letters '''68''' pp. 3315-3318 (1992)]~~		<references/>
	#[http://dx.doi.org/10.1063/1.478738 D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht "Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r<sup>-1</sup> summation", Journal of Chemical Physics '''110''' pp. 8254- (1999)]		;Related reading
	#[http://dx.doi.org/10.1063/1.2948951 Francisco Noé Mendoza, Jorge López-Lemus, Gustavo A. Chapela, and José Alejandre "The Wolf method applied to the liquid-vapor interface of water", Journal of Chemical Physics '''129''' 024706 (2008)]		*[http://dx.doi.org/10.1063/1.478738 D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht "Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r<sup>-1</sup> summation", Journal of Chemical Physics '''110''' pp. 8254- (1999)]
			*[http://dx.doi.org/10.1063/1.2948951 Francisco Noé Mendoza, Jorge López-Lemus, Gustavo A. Chapela, and José Alejandre "The Wolf method applied to the liquid-vapor interface of water", Journal of Chemical Physics '''129''' 024706 (2008)]
			*[http://dx.doi.org/10.1063/1.4923001 Björn Stenqvist, Martin Trulsson, Alexei I. Abrikosov and Mikael Lund "Direct summation of dipole-dipole interactions using the Wolf formalism", Journal of Chemical Physics '''143''' 014109 (2015)]


	[[Category: Computer simulation techniques]]		[[Category: Computer simulation techniques]]
	[[Category: Electrostatics]]		[[Category: Electrostatics]]

Carl McBride: LaTeX to wiki markup

2015-09-21T15:45:05Z

LaTeX to wiki markup

← Older revision		Revision as of 17:45, 21 September 2015
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	The '''Wolf method'''. In order to calculate a volumetric property, the interaction between an ion and all the rest of the ions up to an infinite distance should be taken into account. However, in practice, summation has to be truncated somewhere. If the truncation is spherical, the sphere considered is not always electrically neutral, as the number of positive and negative ions at a distance no higher than cut radium is not the same. Of course, the charge excess is located in a shell whose thickness equals to the distance between neighbor ions. D. Wolf proposed the approximation that all the charge excess can be considered to be located exactly on the surface of truncation sphere: that is to say to consider the shell infinitely thin. Under this approximation, the potential energy of an ion can be calculated as the summation of the interaction of that ion with the rest of the ions contained in that sphere plus a correction term due to the interaction with the charged surface.		The '''Wolf method'''. In order to calculate a volumetric property, the interaction between an ion and all the rest of the ions up to an infinite distance should be taken into account. However, in practice, summation has to be truncated somewhere. If the truncation is spherical, the sphere considered is not always electrically neutral, as the number of positive and negative ions at a distance no higher than cut radium is not the same. Of course, the charge excess is located in a shell whose thickness equals to the distance between neighbor ions. D. Wolf proposed the approximation that all the charge excess can be considered to be located exactly on the surface of truncation sphere: that is to say to consider the shell infinitely thin. Under this approximation, the potential energy of an ion can be calculated as the summation of the interaction of that ion with the rest of the ions contained in that sphere plus a correction term due to the interaction with the charged surface.

	~~\begin{equation}~~		:<math>E_{i} (R_{c})\approx E_{i}^{tot}(R_{c}) + E_{i}^{neutr}(R_{c})
	E_{i} (R_{c})\approx E_{i}^{tot}(R_{c}) + E_{i}^{neutr}(R_{c})		</math>
	~~\end{equation}~~

	where		where

	~~\begin{equation}~~		:<math>E_{i}^{tot}(R_{c}) = \sum_{j\neq i, r_{ij} < R_{c}}^{} \frac{q_{i}q_{j}}{r_{ij}}
	E_{i}^{tot}(R_{c}) = \sum_{j\neq i, r_{ij} < R_{c}}^{} \frac{q_{i}q_{j}}{r_{ij}}		</math>
	~~\end{equation}~~

	According to electrostatic rules, the energy of the interaction between an ion with charge $q_{i}$ and a spherical charged surface of radium $R{c}$ centered in the ion i is		According to electrostatic rules, the energy of the interaction between an ion with charge <math>q_{i}</math> and a spherical charged surface of radium <math>R{c}</math> centered in the ion <math>i</math> is

	~~\begin{equation}~~		:<math>E_{i}^{neutr}(R_{c})\approx \frac{q_{i}\Delta q_{i}(R_{c})}{R_{c}}</math>
	E_{i}^{neutr}(R_{c})\approx \frac{q_{i}\Delta q_{i}(R_{c})}{R_{c}}
	~~\end{equation}~~

	$\Delta q_{i}(R_{c})$ is the charge of the sphere of radium $R{c}$ centered in the ion i:		<math>\Delta q_{i}(R_{c})</math> is the charge of the sphere of radium <math>R{c}</math> centered in the ion <math>i</math>:
	~~\begin{equation}~~
	\Delta q_{i}(R_{c})=\sum_{j, r_{ij}\leq R_{c}} q_{j}		:<math>\Delta q_{i}(R_{c})=\sum_{j, r_{ij}\leq R_{c}} q_{j}</math>
	~~\end{equation}~~

	Thus, the energy in the Wolf method is calculated as		Thus, the energy in the Wolf method is calculated as
	~~\begin{equation}~~
	~~E_{i} (R_{c})\approx \sum_{j\neq i, r_{ij} < R_{c}}^{} \frac{q_{i}q_{j}}{r_{ij}} - \frac{q_{i}\Delta q_{i}(R_{c})}{R_{c}}~~
	~~\end{equation}~~

			:<math>E_{i} (R_{c})\approx \sum_{j\neq i, r_{ij} < R_{c}}^{} \frac{q_{i}q_{j}}{r_{ij}} - \frac{q_{i}\Delta q_{i}(R_{c})}{R_{c}}
			</math>

	The total potential can be split into two parts:		The total potential can be split into two parts:
	~~\begin{equation}~~
	U_{i}=\sum_{j\neq i}^{R_{c}}u_{ij} + u_{self}		:<math>U_{i}=\sum_{j\neq i}^{R_{c}}u_{ij} + u_{self}</math>
	~~\end{equation}~~

	where		where

	~~\begin{equation}~~		:<math>u_{ij}=q_{i}q_{j}\left(\frac{erfc(\alpha r_{ij})}{r_{ij}} - \frac{erfc(\alpha R_{c})}{R_{c}}\right)</math>
	u_{ij}=q_{i}q_{j}\left(\frac{erfc(\alpha r_{ij})}{r_{ij}} - \frac{erfc(\alpha R_{c})}{R_{c}}\right)
	~~\end{equation}~~

	~~\begin{equation}~~
	u_{self}= -q_{i}^{2}\left[\frac{1}{2} \frac{erfc(\alpha R_{c})}{R_{c}} + \frac{\alpha}{\sqrt{\pi}} \right]		:<math>u_{self}= -q_{i}^{2}\left[\frac{1}{2} \frac{erfc(\alpha R_{c})}{R_{c}} + \frac{\alpha}{\sqrt{\pi}} \right]
	~~\end{equation}~~		</math>


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	==Inhomogeneous systems==		==Inhomogeneous systems==
	It appears to be the case (Ref. 3) that the Wolf method has problems for inhomogeneous systems.		It appears to be the case (Ref. 3) that the Wolf method has problems for inhomogeneous systems.
	~~\begin{equation}~~
	U = U_{real} + U_{self}		:<math>U = U_{real} + U_{self}</math>
	~~\end{equation}~~

	==See also==		==See also==

Carl McBride: Removel {{stub-general}} template

2012-07-30T11:46:53Z

Removel {{stub-general}} template

← Older revision		Revision as of 13:46, 30 July 2012
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	~~{{stub-general}}~~		The '''Wolf method'''. In order to calculate a volumetric property, the interaction between an ion and all the rest of the ions up to an infinite distance should be taken into account. However, in practice, summation has to be truncated somewhere. If the truncation is spherical, the sphere considered is not always electrically neutral, as the number of positive and negative ions at a distance no higher than cut radium is not the same. Of course, the charge excess is located in a shell whose thickness equals to the distance between neighbor ions. D. Wolf proposed the approximation that all the charge excess can be considered to be located exactly on the surface of truncation sphere: that is to say to consider the shell infinitely thin. Under this approximation, the potential energy of an ion can be calculated as the summation of the interaction of that ion with the rest of the ions contained in that sphere plus a correction term due to the interaction with the charged surface.

	In order to calculate a volumetric property, the interaction between an ion and all the rest of the ions up to an infinite distance should be taken into account. However, in practice, summation has to be truncated somewhere. If the truncation is spherical, the sphere considered is not always electrically neutral, as the number of positive and negative ions at a distance no higher than cut radium is not the same. Of course, the charge excess is located in a shell whose thickness equals to the distance between neighbor ions. D. Wolf proposed the approximation that all the charge excess can be considered to be located exactly on the surface of truncation sphere: that is to say to consider the shell infinitely thin. Under this approximation, the potential energy of an ion can be calculated as the summation of the interaction of that ion with the rest of the ions contained in that sphere plus a correction term due to the interaction with the charged surface.

	\begin{equation}		\begin{equation}

Vhelvira at 17:02, 21 July 2012

2012-07-21T17:02:51Z

← Older revision		Revision as of 19:02, 21 July 2012
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	{{stub-general}}		{{stub-general}}

	In order to calculate a volumetric property, the interaction between an ion and all the rest of the ions up to an infinite distance should be taken into account. However, in practice, summation has to be truncated somewhere. If the truncation is spherical, the sphere considered is not always electrically neutral, as the number of positive and negative ions at a distance no higher than cut radium is not the same. Of course, the charge excess is located in a shell whose thickness equals to the distance between neighbor ions. D. Wolf proposed the approximation ~~than~~ all the charge excess can be considered to be located exactly on the surface of truncation sphere: that is to say to consider the shell infinitely thin. Under this approximation, the potential energy of an ion can be calculated as the summation of the interaction of that ion with the rest of the ions contained in that sphere plus a correction term due to the interaction with the charged surface.		In order to calculate a volumetric property, the interaction between an ion and all the rest of the ions up to an infinite distance should be taken into account. However, in practice, summation has to be truncated somewhere. If the truncation is spherical, the sphere considered is not always electrically neutral, as the number of positive and negative ions at a distance no higher than cut radium is not the same. Of course, the charge excess is located in a shell whose thickness equals to the distance between neighbor ions. D. Wolf proposed the approximation that all the charge excess can be considered to be located exactly on the surface of truncation sphere: that is to say to consider the shell infinitely thin. Under this approximation, the potential energy of an ion can be calculated as the summation of the interaction of that ion with the rest of the ions contained in that sphere plus a correction term due to the interaction with the charged surface.

	\begin{equation}		\begin{equation}

Vhelvira at 12:53, 21 July 2012

2012-07-21T12:53:35Z

@@ Line 1: / Line 1: @@
 {{stub-general}}
 In the Wolf method it is suggested that the reciprocal space term of the Ewald Sum may be essentially ignored,
 provided one compensates the real space contribution by means of a truncation scheme.

Vhelvira: /* Inhomogeneous systems */

2012-07-04T11:17:25Z

Inhomogeneous systems

← Older revision		Revision as of 13:17, 4 July 2012
Line 5:		Line 5:
	==Inhomogeneous systems==		==Inhomogeneous systems==
	It appears to be the case (Ref. 3) that the Wolf method has problems for inhomogeneous systems.		It appears to be the case (Ref. 3) that the Wolf method has problems for inhomogeneous systems.
			\begin{equation}
			U = U_{real} + U_{self}
			\end{equation}

	==See also==		==See also==

Vhelvira: /* Inhomogeneous systems */

2012-07-04T11:15:10Z

Inhomogeneous systems

← Older revision		Revision as of 13:15, 4 July 2012
Line 1:		Line 1:
	{{stub-general}}		{{stub-general}}
			In the Wolf method it is suggested that the reciprocal space term of the Ewald Sum may be essentially ignored,
			provided one compensates the real space contribution by means of a truncation scheme.

	==Inhomogeneous systems==		==Inhomogeneous systems==
	It appears to be the case (Ref. 3) that the Wolf method has problems for inhomogeneous systems.		It appears to be the case (Ref. 3) that the Wolf method has problems for inhomogeneous systems.

	==See also==		==See also==
	*[[Ewald sum]]		*[[Ewald sum]]

Carl McBride at 12:35, 9 July 2008

2008-07-09T12:35:58Z

← Older revision		Revision as of 14:35, 9 July 2008
Line 1:		Line 1:
	{{stub-general}}		{{stub-general}}
			==Inhomogeneous systems==
			It appears to be the case (Ref. 3) that the Wolf method has problems for inhomogeneous systems.
	==See also==		==See also==
	*[[Ewald sum]]		*[[Ewald sum]]
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	#[http://dx.doi.org/10.1103/PhysRevLett.68.3315 Dieter Wolf "Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem", Physical Review Letters '''68''' pp. 3315-3318 (1992)]		#[http://dx.doi.org/10.1103/PhysRevLett.68.3315 Dieter Wolf "Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem", Physical Review Letters '''68''' pp. 3315-3318 (1992)]
	#[http://dx.doi.org/10.1063/1.478738 D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht "Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r<sup>-1</sup> summation", Journal of Chemical Physics '''110''' pp. 8254- (1999)]		#[http://dx.doi.org/10.1063/1.478738 D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht "Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r<sup>-1</sup> summation", Journal of Chemical Physics '''110''' pp. 8254- (1999)]
			#[http://dx.doi.org/10.1063/1.2948951 Francisco Noé Mendoza, Jorge López-Lemus, Gustavo A. Chapela, and José Alejandre "The Wolf method applied to the liquid-vapor interface of water", Journal of Chemical Physics '''129''' 024706 (2008)]
	[[Category: Computer simulation techniques]]		[[Category: Computer simulation techniques]]
	[[Category: Electrostatics]]		[[Category: Electrostatics]]

Carl McBride: New page: {{stub-general}} ==See also== *Ewald sum ==References== #[http://dx.doi.org/10.1103/PhysRevLett.68.3315 Dieter Wolf "Reconstruction of NaCl surfaces from a dipolar solution to the Made...

2008-02-01T12:33:08Z

New page: {{stub-general}} ==See also== *Ewald sum ==References== #[http://dx.doi.org/10.1103/PhysRevLett.68.3315 Dieter Wolf "Reconstruction of NaCl surfaces from a dipolar solution to the Made...

New page

{{stub-general}}
==See also==
*[[Ewald sum]]
==References==
#[http://dx.doi.org/10.1103/PhysRevLett.68.3315 Dieter Wolf "Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem", Physical Review Letters '''68''' pp. 3315-3318 (1992)]
#[http://dx.doi.org/10.1063/1.478738 D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht "Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r<sup>-1</sup> summation", Journal of Chemical Physics '''110''' pp. 8254- (1999)]
[[Category: Computer simulation techniques]]
[[Category: Electrostatics]]