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Looking for ways to calculate functional derivatives in Mathematica, I found this question. The answer by Jens points to a documented application of DiracDelta exactly for this purpose. The documentation suggests

\[ScriptCapitalD][functional_, f_[y_]] := 
 Assuming[Element[y, Reals], 
  Limit[((functional /. 
        f :> Function[x, f[x] + ε DiracDelta[x - y]]) - 
      functional)/ε, ε -> 0]]

However, this implementation as well the other answers to that question are very limited in scope. As pointed out in the comments, they fail for an example as simple as $\delta G[f(x)]/\delta f(y)$ (or as code \[ScriptCapitalD][G[f[x]], f[y]]), which should output

$$G^\prime[f(x)] \, \delta(x-y).$$

In my case I'd like to compute functional derivatives of the form

$$\frac{\delta^n \, \Gamma[\rho(\varphi)]}{\delta \varphi_{i_1}(p_1) \dots \delta \varphi_{i_n}(p_n)},$$

where $\rho(\varphi) = \frac{1}{2} \sum_{i = 1}^n \varphi_i^2$ is a regular function of the $\varphi_i$, $i \in \{1,\dots,n\}$.

Is there a way to equip Mathematica with the ability to calculate such derivatives with justifiable effort?

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  • 3
    $\begingroup$ Rather than starting with a difference quotient definition, why not directly implement \[ScriptCapitalD][f_[x_], f_[y_]], along with linearity, Leibniz, and chain rules? $\endgroup$ – jjc385 Sep 7 '17 at 15:31
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Update 2

My first update added support for derivatives of the functionals. This second update adds support for multiple functional derivatives, as long as they are all the same functional. Adding support for multiple, different functionals is harder, but could be done.

FunctionalD[expr_, v:(f_[_]|{f_[_],_Integer}) .., OptionsPattern[]] := Internal`InheritedBlock[{f},
    f /: D[f[x_], f[y_], NonConstants->{f}] := DiracDelta[x-y];
    f /: D[f, f[y_], NonConstants->{f}] := DiracDelta[#-y]&;

    D[expr, v, NonConstants->{f}]
]

Here is FunctionalD on the OP's simple example:

FunctionalD[G[f[x]], f[y]]
% //TeXForm

DiracDelta[x - y] Derivative[1][G][f[x]]

$\delta (x-y) G'(f(x))$

After the update, the following example of a Lagrangian and action for a simple 1D particle in a potential now works:

L = 1/2 m x'[t]^2 - V[x[t]];
S = Integrate[L, {t, t0, t1}];
S //TeXForm

$\int_{\operatorname{t0}}^{\operatorname{t1}} \left(\frac{1}{2} m x'(t)^2-V(x(t))\right) \, dt$

The functional derivative of this action is:

Assuming[t0<τ<t1, FunctionalD[S, x[τ]]] //TeXForm

$-m x''(\tau )-V'(x(\tau ))$

and setting the above to zero yields the usual equations of motion for a 1D particle.

And finally, the example from the comments with multiple functional derivatives:

FunctionalD[Exp[-(1/2) f[x]^2], {f[y],2}, f[z]] //Factor //TeXForm

$-e^{-\frac{1}{2} f(x)^2} f(x) \left(f(x)^2-3\right) \delta (x-y)^2 \delta (x-z)$

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  • $\begingroup$ The 1d particle is a nice example. You mentioned in a previous version of your answer that it would be simple to extend FunctionalD to be able to compute multiple derivatives. Could you show this? Besides the original intent in my question, this would also be useful in the context of generating functionals. As an example say I entered FunctionalD[Exp[-(1/2) f[x]^2], {f[y], 2}, f[z]], how would I have to modify FunctionalD to get $[3 f(x) - f(x)^3] \, \delta(x-y)^2 \, \delta(x-z) \, e^{-\frac{1}{2} \, f(x)^2}$? $\endgroup$ – Casimir Sep 8 '17 at 7:19
  • $\begingroup$ Thank you! However, this only works for f[x], not for f[x1,x2,x3...]. For example, with two variables I should have: FunctionalD[ f[x,y], f[x0,y0] ] = DiracDelta[x - x0] DiracDelta[y - y0] $\endgroup$ – mrc ntn Apr 13 '19 at 19:19

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