Density-functional theory - Revision history

Carl McBride: /* Interesting reading */ Added book ISBn

2010-06-14T14:57:35Z

Interesting reading: Added book ISBn

← Older revision		Revision as of 16:57, 14 June 2010
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	==Interesting reading==		==Interesting reading==
	*Robert Evans "Density Functionals in the Theory of Nonuniform Fluids", in "Fundamentals of Inhomogeneous Fluids" (~~ed. D.~~ Henderson). Marcel Dekker.		*Robert Evans "Density Functionals in the Theory of Nonuniform Fluids", Chapter 3 pp. 85-176 in "Fundamentals of Inhomogeneous Fluids" (editor: Douglas Henderson) Marcel Dekker (1992) ISBN 978-0824787110
	*[http://dx.doi.org/10.1146/annurev.pc.34.100183.003215 Robert G. Parr "Density Functional Theory", Annual Review of Physical Chemistry '''34''' pp. 631-656 (1983)]		*[http://dx.doi.org/10.1146/annurev.pc.34.100183.003215 Robert G. Parr "Density Functional Theory", Annual Review of Physical Chemistry '''34''' pp. 631-656 (1983)]
	*[http://dx.doi.org/10.1103/PhysRevA.43.4355 C. Ebner, H. R. Krishnamurthy and Rahul Pandit "Density-functional theory for classical fluids and solids", Physical Review A '''43''' pp. 4355 - 4364 (1991)]		*[http://dx.doi.org/10.1103/PhysRevA.43.4355 C. Ebner, H. R. Krishnamurthy and Rahul Pandit "Density-functional theory for classical fluids and solids", Physical Review A '''43''' pp. 4355 - 4364 (1991)]
	*[http://dx.doi.org/10.1002/aic.10713 Jianzhoung Wu "Density-functional theory for chemical engineering: from capillarity to soft materials", AIChE Journal '''52''' pp. 1169 - 1193 (2005)]		*[http://dx.doi.org/10.1002/aic.10713 Jianzhoung Wu "Density-functional theory for chemical engineering: from capillarity to soft materials", AIChE Journal '''52''' pp. 1169 - 1193 (2005)]
	[[category: Density-functional theory]]		[[category: Density-functional theory]]

Carl McBride: Added an internal link.

2010-02-23T12:06:29Z

Added an internal link.

← Older revision		Revision as of 14:06, 23 February 2010
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	~~This~~ is a set of theories in statistical mechanics that profit from the		'''Density-functional theory''' is a set of theories in [[statistical mechanics]] that profit from the
	fact that the [[Helmholtz energy function]] of a system can be cast as a functional of		fact that the [[Helmholtz energy function]] of a system can be cast as a functional of
	the density. That is, the density (in its usual sense of particles		the density. That is, the density (in its usual sense of particles

Nice and Tidy: /* See also */ Added acronym

2009-06-12T09:30:07Z

Nice and Tidy: /* Interesting reading */ numbering changed to bullet points.

2009-06-12T09:29:25Z

Interesting reading: numbering changed to bullet points.

← Older revision		Revision as of 11:29, 12 June 2009
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	==Interesting reading==		==Interesting reading==
	#Robert Evans "Density Functionals in the Theory of Nonuniform Fluids", in "Fundamentals of Inhomogeneous Fluids" (ed. D. Henderson). Marcel Dekker.		*Robert Evans "Density Functionals in the Theory of Nonuniform Fluids", in "Fundamentals of Inhomogeneous Fluids" (ed. D. Henderson). Marcel Dekker.
	#[http://dx.doi.org/10.1146/annurev.pc.34.100183.003215 Robert G. Parr "Density Functional Theory", Annual Review of Physical Chemistry '''34''' pp. 631-656 (1983)]		*[http://dx.doi.org/10.1146/annurev.pc.34.100183.003215 Robert G. Parr "Density Functional Theory", Annual Review of Physical Chemistry '''34''' pp. 631-656 (1983)]
	#[http://dx.doi.org/10.1103/PhysRevA.43.4355 C. Ebner, H. R. Krishnamurthy and Rahul Pandit "Density-functional theory for classical fluids and solids", Physical Review A '''43''' pp. 4355 - 4364 (1991)]		*[http://dx.doi.org/10.1103/PhysRevA.43.4355 C. Ebner, H. R. Krishnamurthy and Rahul Pandit "Density-functional theory for classical fluids and solids", Physical Review A '''43''' pp. 4355 - 4364 (1991)]
	#[http://dx.doi.org/10.1002/aic.10713 Jianzhoung Wu "Density-functional theory for chemical engineering: from capillarity to soft materials", AIChE Journal '''52''' pp. 1169 - 1193 (2005)]		*[http://dx.doi.org/10.1002/aic.10713 Jianzhoung Wu "Density-functional theory for chemical engineering: from capillarity to soft materials", AIChE Journal '''52''' pp. 1169 - 1193 (2005)]
	[[category: Density-functional theory]]		[[category: Density-functional theory]]

Nice and Tidy: /* See also */ Added two new internal links.

2009-06-12T09:19:31Z

Carl McBride: Changed internal link

2008-02-19T13:09:10Z

Changed internal link

← Older revision		Revision as of 15:09, 19 February 2008
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	to show that [[Boltzmann's barometric law]] follows from minimization.		to show that [[Boltzmann's barometric law]] follows from minimization.
	An example of a weighed density theory would be the		An example of a weighed density theory would be the
	(also exact) excess ~~free~~ energy for a system		(also exact) excess Helmholtz energy for a system
	of [[~~hard rods \|~~ 1-dimensional hard rods]]:		of [[1-dimensional hard rods]]:

	:<math>A_{ex}=-k_BT\int dz \rho(z) \log [1-t(z)],</math>		:<math>A_{ex}=-k_BT\int dz \rho(z) \log [1-t(z)],</math>

Dduque: more interesting reading

2007-12-04T13:16:27Z

Dduque: /* See also */

2007-10-29T09:05:10Z

Nice and Tidy at 10:50, 9 October 2007

2007-10-09T10:50:27Z

← Older revision		Revision as of 12:50, 9 October 2007
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	precisely an average of the density over the length of		precisely an average of the density over the length of
	the hard rods, <math>\sigma</math>. "Excess" means "over		the hard rods, <math>\sigma</math>. "Excess" means "over
	ideal", i.e., it is the total <math>F=F_{id}+F_{ex}</math>		ideal", i.e., it is the total <math>A=A_{id}+A_{ex}</math>
	that is to be minimized.		that is to be minimized.
	==See also==		==See also==

Nice and Tidy at 10:49, 9 October 2007

2007-10-09T10:49:53Z

← Older revision		Revision as of 12:49, 9 October 2007
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	Helmholtz energy of an ideal system:		Helmholtz energy of an ideal system:

	<math>F_{id}=kT\int dr \rho(r) [\log \rho(r) -1 -U(r)],</math>		:<math>A_{id}=k_BT\int dr \rho(r) [\log \rho(r) -1 -U(r)],</math>

	where <math>U(r)</math> is an external potential. It is an easy exercise		where <math>U(r)</math> is an external potential. It is an easy exercise
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	of [[hard rods \| 1-dimensional hard rods]]:		of [[hard rods \| 1-dimensional hard rods]]:

	<math>F_{ex}=-kT\int dz \rho(z) \log [1-t(z)],</math>		:<math>A_{ex}=-k_BT\int dz \rho(z) \log [1-t(z)],</math>

	where <math>t(z)=\int_{z-\sigma}^z dy \rho(y)</math>,		where <math>t(z)=\int_{z-\sigma}^z dy \rho(y)</math>,

← Older revision		Revision as of 11:30, 12 June 2009
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	*[[Dynamical density-functional theory]]		*[[Dynamical density-functional theory]]
	*[[Perdew-Burke-Ernzerhof functional]]		*[[Perdew-Burke-Ernzerhof functional]]
	*[[Becke-Lee-Yang-Parr functional]]		*[[Becke-Lee-Yang-Parr functional]] (BLYP)

	==Interesting reading==		==Interesting reading==

← Older revision		Revision as of 11:19, 12 June 2009
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	**[[Tarazona's weighted density approximation]]		**[[Tarazona's weighted density approximation]]
	*[[Dynamical density-functional theory]]		*[[Dynamical density-functional theory]]
			*[[Perdew-Burke-Ernzerhof functional]]
			*[[Becke-Lee-Yang-Parr functional]]

	==Interesting reading==		==Interesting reading==

← Older revision		Revision as of 11:05, 29 October 2007
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	that is to be minimized.		that is to be minimized.
	==See also==		==See also==
	*[[~~Dynamical~~ density~~-functional~~ theory]]		*[[van der Waals' density gradient theory]]
	*[[Ebner-Saam-Stroud]]		*[[Ebner-Saam-Stroud]]
	*[[Fundamental-measure theory]]		*[[Fundamental-measure theory]]
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	**[[Kierlik and Rosinberg's weighted density approximation]]		**[[Kierlik and Rosinberg's weighted density approximation]]
	**[[Tarazona's weighted density approximation]]		**[[Tarazona's weighted density approximation]]
			*[[Dynamical density-functional theory]]

	==Interesting reading==		==Interesting reading==

← Older revision		Revision as of 15:16, 4 December 2007
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	#[http://dx.doi.org/10.1146/annurev.pc.34.100183.003215 Robert G. Parr "Density Functional Theory", Annual Review of Physical Chemistry '''34''' pp. 631-656 (1983)]		#[http://dx.doi.org/10.1146/annurev.pc.34.100183.003215 Robert G. Parr "Density Functional Theory", Annual Review of Physical Chemistry '''34''' pp. 631-656 (1983)]
	#[http://dx.doi.org/10.1103/PhysRevA.43.4355 C. Ebner, H. R. Krishnamurthy and Rahul Pandit "Density-functional theory for classical fluids and solids", Physical Review A '''43''' pp. 4355 - 4364 (1991)]		#[http://dx.doi.org/10.1103/PhysRevA.43.4355 C. Ebner, H. R. Krishnamurthy and Rahul Pandit "Density-functional theory for classical fluids and solids", Physical Review A '''43''' pp. 4355 - 4364 (1991)]
			#[http://dx.doi.org/10.1002/aic.10713 Jianzhoung Wu "Density-functional theory for chemical engineering: from capillarity to soft materials", AIChE Journal '''52''' pp. 1169 - 1193 (2005)]
	[[category: Density-functional theory]]		[[category: Density-functional theory]]