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MathGroup Archive 1995

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functional derivatives

  • To: mathgroup at
  • Subject: [mg419] functional derivatives
  • From: P.Jemmer at (Patrick Jemmer)
  • Date: Mon, 23 Jan 95 17:28 GMT

Hello all:

I am using density functional theory for computing propertiesd
of atoms and molecules.

As part of this project I am deriving the background theory.
So, I need to get functional derivatives of functionals
of the form:

F( rho, modulus(gradient(rho)), laplacian(rho) )

I know the standard calculus of variations formula is:

delta f/ delta rho =

partial df/d rho - del.( partial df/ d del(rho) )
+ laplacian (partial df/ d laplacian(rho) )

I have tried using ther Mathematica opperation VariationalD,
but I think the problem with this is that it is designed
for functionals of 1-D functions only. and so works on:

delts f/ delta rho =

partial df/d rho - (d/d rho')(partial df/ d rho')
+ (d/d rho'')(partial df/ d rho'')

I was wondering how to make my own version of
VariationalD to do this sort of thing.

Any ideas much appreciated!

Thanks. Patrick.


Patrick Jemmer,

Theoretical Chemistry,
University of Sussex,
Falmer, Brighton.

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