Abstract
In this paper, we explore the convergence of the semi-discrete Scharfetter–Gummel scheme for the aggregation-diffusion equation using a variational approach. Our investigation involves obtaining a novel gradient structure for the finite volume space discretization that works consistently for any non-negative diffusion constant. This allows us to study the discrete-to-continuum and zero-diffusion limits simultaneously. The zero-diffusion limit for the Scharfetter–Gummel scheme corresponds to the upwind finite volume scheme for the aggregation equation. In both cases, we establish a convergence result in terms of gradient structures, recovering the Otto gradient flow structure for the aggregation-diffusion equation based on the 2-Wasserstein distance.
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Acknowledgements
A.H. and O.T. acknowledge support from NWO Vidi grant 016.Vidi.189.102 on "Dynamical-Variational Transport Costs and Application to Variational Evolution". A.S. is supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy EXC 2044 – 390685587, Mathematics Münster: Dynamics–Geometry–Structure.
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Appendices
The \(\cosh \)-gradient structure, its tilt-dependence and its de-tilting
We link in this appendix a different possible gradient structure based on dissipation potentials based on the ‘\(\cosh \)’ to the gradient structure defined by the dual dissipation potential (1.7) and discussed in Sect. 3.3. We will see in Sect. A.1 that in the ‘\(\cosh \)’ case, the edge activity \(\vartheta ^{h,\rho }\) depends on the potentials \(V^h\), \(W^h\) and hence also \(\rho ^h\). The latter dependency would enforce stronger assumptions on the tesselation. Additionally, we point out that those dependencies are scaled by factors of \(\epsilon ^{-1}\) and hence become singular in the vanishing diffusion limit \(\epsilon \rightarrow 0\). Hence, one expects additional complications in proving EDP convergence for such a gradient structure.
Also from the modeling point of view, this dependence of the dissipation potential on the driving energy can be considered a drawback and unphysical, which we discuss in Sect. A.2. An in-depth discussion of tilt-dependent gradient systems, where changes in the driving energy can lead to changes in the dissipation potential, is carried out in [35]. Fortunately for the Scharfetter–Gummel scheme, it is possible to derive a tilt-independent gradient structure, which is better suited for proving EDP convergence uniform in the diffusivity \(\epsilon \ll 1\). We present a de-tilting of the ‘\(\cosh \)’ dissipation potential towards a tilt-independent dissipation potential in Sect. A.3.
1.1 The \(\cosh \)-gradient structure
We show that the Scharfetter–Gummel scheme (\({{{\textbf {SGE}}}_h}\)) defines a random walk that possesses a ‘cosh’ gradient structure by following a similar construction of [24]. To handle the nonlocal aggregation part in the energy, we follow the strategy introduced in [16] and define a local equilibrium to arrive at a suitable gradient flow formulation incorporating, such that the scheme would indeed fit into the frame developed in [24]. From the discrete energy \(\mathcal {E}_h\) given in (1.6), we identify the discrete gradient of its variational derivative as
with
and \(Z^{\epsilon ,h,\rho } = \sum _{K\in \mathcal {T}^h} \vert {K}\vert e^{-\textsf {Q}_K^{h,\rho }/\epsilon }\) is the normalization such that \(\pi ^{\epsilon ,h,\rho } \in \mathcal {P}(\mathcal {T}^h)\). We note that the contribution of the variation of \(Z^{\epsilon ,h,\rho }\) in (A.1) cancels due to the discrete gradient.
The ‘cosh’ dual dissipation potential is given for all \(\rho ^h \in \mathcal {P}(\mathcal {T}^h)\) and \(\xi ^h \in \mathcal {B}(\Sigma ^h)\) by
where \(\Psi _\epsilon ^*(s) = 4 \epsilon ^2 (\cosh (s/2 \epsilon ) - 1)\). The idea is then to choose a jump kernel \(\kappa ^{\epsilon ,h,\rho }: \Sigma ^h \rightarrow [0, \infty )\) in such a way that it satisfies the local detailed balance condition
and allows representing the flux in the gradient form (3.4).
One possibility is to define the jump kernel as
where we recall that \(\tau _{K|L}^h:=|(K|L)| / |x_L - x_K|\) is the transmission coefficient and
Notice that the pair \((\kappa ^{\epsilon ,h,\rho }, \pi ^{\epsilon ,h,\rho })\) satisfies the local detailed balance condition (A.4), since \(\tau _{K|L}^h = \tau _{L|K}^h\) and \(q_{K|L}^h = - q_{L|K}^h\). The edge conductivity is then given by
The kernel defined in (A.5) satisfies the bound
provided \(\{(\mathcal {T}^h, \Sigma ^h)\}_{h>0}\) satisfy (A\(_\mathcal {T}\)). Indeed, for any \((K,L)\in \Sigma ^h\), it holds that
It is not difficult to see that the non-degeneracy assumption (A\(_\mathcal {T}\)) implies that [24]
and thus also the asserted bound (A.8). However, we point out that the bound is non-uniform in \(\epsilon \ll 1\).
To apply the strategy from [24] directly, it is left to show that the choice of \(\kappa ^{\epsilon ,h,\rho }\) in (A.5) indeed gives rise to the Scharfetter–Gummel flux (1.2).
Lemma A.1
For any \(\rho ^h\in \mathcal {P}(\mathcal {T}^h)\), \(K\in \mathcal {T}^h\), and \((K,L)\in \Sigma ^h\), we have the identity (3.4), where \(\mathcal {J}^{h,\rho }\) is the Scharfetter–Gummel flux given in (1.2) and \(\overline{\mathcal {R}}_{\epsilon ,h}^*\) is the ‘cosh’ dual dissipation potential with edge conductivity \(\vartheta ^{\epsilon ,h,\rho }\) defined in (A.7).
In particular, the Scharfetter–Gummel scheme (\({{{\textbf {SGE}}}_h}\)) possesses the ‘cosh’ gradient flow structure with (1.6) as the driving energy.
Proof
We begin by rewriting the Scharfetter–Gummel flux in (1.2) using the density \({\bar{u}}^h = \text {d} \rho ^h / \text {d} \pi ^{\epsilon ,h,\rho }\) with the reference measure \(\pi ^{h,\rho }\) depending on \(\textsf {Q}^{h,\rho }\):
The expression (A.9) can be simplified, since
and, similarly,
therefore
On the other hand, we note that for every \((K,L)\in \Sigma ^h\) and \(\xi ^h\in \mathcal {B}(\Sigma ^h)\):
Recall from (A.1) and (A.3) that \(\overline{\nabla }\mathcal {E}'_{\epsilon ,h}(\rho ^h) = \epsilon \overline{\nabla }\log ({\bar{u}}^h)\). Inserting \(\xi ^h = - \overline{\nabla }\mathcal {E}'_{\epsilon ,h}(\rho ^h)\), we obtain
i.e. identity (3.4) holds as asserted. \(\square \)
Remark A.2
Since the classical Scharfetter–Gummel scheme has the ‘cosh’ gradient-flow formulation, one can ask if it is possible to use the framework of [24] to prove the convergence. The necessary assumptions on the invariant measure \(\pi ^{\epsilon ,h,\rho }\) and the jump intensities \(\kappa ^{\epsilon ,h,\rho }\) hold true based on the notion of local detailed balance as defined in (A.4). However, the zero-local-average assumption
In addition, the nonlinear dependency of \(\vartheta ^{\epsilon ,h,\rho }\) on \(\rho \) seems to make satisfying (A.10), even only asymptotically, very hard and may require strong assumptions on the tessellations to work around.
As a last remark, we emphasize that the edge conductivity \(\vartheta ^{\epsilon ,h,\rho }\) defined in (A.7) depends non-uniformly on the diffusion parameter \(\epsilon >0\), which makes it difficult to pass to the limit \(\epsilon \rightarrow 0\).
1.2 The tilt-dependence of the \(\cosh \)-gradient structure
The disadvantages of the ‘cosh’ gradient structure mentioned earlier are due to tilt-dependence as defined in [35]. To clarify this further, we decompose the free energy into entropy and potential energies by writing
where \(V^h:\mathcal {T}_h \rightarrow \mathbb {R}\) and \(W^h:\mathcal {T}_h\times \mathcal {T}_h\rightarrow \mathbb {R}\) symmetric are given and we set
Then, we can provide a gradient structure for the Scharfetter–Gummel scheme for all possible potential energies \(V^h\) and interaction energies \(W^h\) altogether by introducing the set of tilts
We can then recast Lemma A.1 as a derivation of a gradient structure with tilting [35, Definition 1.16] of the type \((\mathcal {T}^h,\Sigma ^h,\overline{\nabla },\mathcal {S}_h,\overline{\mathcal {R}}_{\epsilon ,h},\mathcal {F}_h)\). By recalling that for \(\mathcal {V}_h^V + \mathcal {W}_h^W \in \mathcal {F}_h\), we find \(\textsf {Q}^{h,\rho } = (\mathcal {V}_h^V)'(\rho ^h) + (\mathcal {W}_h^W)'(\rho ^h)\) as defined in (A.2) and obtain from (A.3) the dissipation potential with tilting defined by
In particular, it depends on the potential energies \(V^h,W^h\) through \(\vartheta ^{\epsilon ,h,\rho }\) defined in (A.7) and hence is tilt-dependent. Its undesirable properties explained in Remark A.2 are a direct consequence of the dependency of the gradient structure on the potentials and the diffusivity \(\epsilon >0\).
1.3 Detilting of the \(\cosh \)-gradient structure
In this section, we deduce the dual dissipation potential (1.7) from the one including the ‘\(\cosh \)’ in (A.3) by a de-tilting construction explained in [35, Remark 1.17]. In this way, we prove the following Lemma.
Lemma A.3
The Scharfetter–Gummel with flux-force relation (1.2) is induced by a gradient structure with tilting \((\mathcal {T}^h,\Sigma ^h,\overline{\nabla }, \mathcal {S}_h,\mathcal {R}_{\epsilon ,h},\mathcal {F}_h)\) with tilt set \(\mathcal {F}_h\) given in (A.12). Moreover, the dissipation potential \(\mathcal {R}_{\epsilon ,h}\) is tilt-independent and given by
where \(\alpha _\epsilon \) is the Legendre dual of \(\alpha _\epsilon ^*\) given in (1.8) with respect to the third variable.
Proof
First, we make the tilt-dependence of the ‘\(\cosh \)’-dual dissipation potential \(\overline{\mathcal {R}}_h^*\) from (A.3) explicit, for which use the primal dissipation potential defined in (A.13) and can rewrite (A.3) as
Note, that the tilt-dependence comes through \(\vartheta ^{\epsilon ,h,\rho }\) in terms of \(\textsf {Q}^{h,\rho }\) defined in (A.7) and (A.2), respectively. Specifically, we fix \((K,L)\in \Sigma ^h\) and identify \(q_{K|L}^h = \overline{\nabla }\textsf {Q}^{h,\rho }\) in \(\vartheta ^{\epsilon ,h,\rho }_{K|L}\) from (A.7) to obtain
In this way, we can write
with
Following the construction from [35, Remark 1.17], we can make use of the fact that the solution is given for the specific force \(\xi _{K|L}^h=- \epsilon \overline{\nabla }\log \rho ^h(K,L)-q_{K|L}^h\), which is the negative discrete gradient of the discrete free energy from (A.11). With this, one can define an evolution-equivalent dissipation potential \(\tilde{\textsf {R}}^*_{\epsilon ,h}\) (cf. [35, Eqn. (1.64)]) by first differentiating the dual dissipation potential \(\overline{\textsf {R}}^*_{\epsilon ,h}\) in (A.15) w.r.t. the \(\xi \)-variable denoted with \(D_3\), then use the substitution for \(q_{K|L}^h\) along solutions of the scheme and finally integrate w.r.t. the \(\xi \)-variable again to obtain
Instead of calculating the integral, we check that \(\tilde{\textsf {R}}^*_{\epsilon ,h}\) agrees with \(D_2 \mathcal {R}_{\epsilon ,h}^*(\rho ^h,\xi ^h)\) from (1.7), which amounts to verifying the identity
By substituting once more \(\overline{\nabla }\textsf {Q}^{h,\rho }_{K|L} = q_{K|L}^h = -\xi _{K|L}^h- \epsilon \overline{\nabla }\log \rho ^h(K,L)\), which amounts in using the identity (3.6), we observe that
which verifies the claimed identity (A.16). Therefore, the solution property is a consequence of (3.7) and the remaining statements about the tilt-independence in Lemma A.3 follow by construction as argued in [35, Remark 1.17]. \(\square \)
Properties of the tilted dual dissipation potential
The following lemma contains some properties and an integral representation of the harmonic-logarithm mean \(\Lambda _H\) introduced in (1.9).
Definition B.1
(Mean) A function \(M:\mathbb {R}_+ \times \mathbb {R}_+ \rightarrow \mathbb {R}_+\) is a mean if it is
-
(1)
positively one-homogeneous: \(M(\lambda s,\lambda t) = \lambda M(s,t)\) for all \(s,t\in \mathbb {R}_+\) and \(\lambda >0\);
-
(2)
bounded by \(\min \{s,t\}\le M(s,t)\le \max \{s,t\}\) for all \(s,t\in \mathbb {R}_+\);
-
(3)
jointly concave.
Lemma B.2
(Harmonic-logarithmic mean) The logarithmic mean \(\Lambda : \mathbb {R}_+ \times \mathbb {R}_+ \rightarrow \mathbb {R}_+\),
is a mean between the geometric and arithmetic mean
with derivatives bounded
The harmonic-logarithmic mean \(\Lambda _H: \mathbb {R}_+ \times \mathbb {R}_+ \rightarrow \mathbb {R}_+\) defined by
is a mean between the harmonic and geometric mean
with the integral representations
and derivatives
Proof
See, for instance [8] for many properties of the logarithmic mean, from which the analogous ones of the harmonic-logarithmic mean follow. \(\square \)
The tilt-independent dual dissipation potential \(\mathcal {R}_{\epsilon ,h}^*\) in (1.7) is given in terms of the function \(\alpha ^*_\epsilon \) defined in (1.8), which we recall here for convenience
Below we prove useful properties of \(\alpha _\epsilon ^*\).
Lemma B.3
The function \(\alpha _\epsilon ^*:\mathbb {R}_+\times \mathbb {R}_+\times \mathbb {R}\rightarrow \mathbb {R}_+\) in (1.8) has the following useful properties:
-
(a)
\(\alpha _\epsilon ^* (a, b, \xi )\) is convex in \(\xi \) for fixed \(a,b>0\), with \(\min \{a,b\} \le \partial _{\xi }^2 \alpha _\epsilon ^* (a, b, \xi ) \le \max \{a,b\}\);
-
(b)
\(\alpha _\epsilon ^* (a, b, \xi )\) is positively one-homogeneous and jointly concave in (a, b) for fixed \(\xi \);
-
(c)
\(\alpha _\epsilon ^*\) satisfies the following bound:
$$\begin{aligned} \alpha _\epsilon ^* (a, b, \xi ) \le \epsilon ^2 \sqrt{ab} \bigg ( \cosh \bigg ( \bigg | \frac{\xi }{\epsilon } \bigg | \bigg ) - 1 \bigg )= \frac{1}{4}\sqrt{ab}\,\Psi ^*(2\xi ). \end{aligned}$$Moreover, the expansion for \(\vert {\xi }\vert \ll 1\) is given by
$$\begin{aligned} \alpha _\epsilon ^*(a,b,\xi ) = \Lambda _H(a,b) \frac{\xi ^2}{2} + O\left( {\frac{\vert {\xi }\vert ^3}{\epsilon }}\right) ; \end{aligned}$$ -
(d)
It holds that
$$\begin{aligned} \alpha _\epsilon ^*(a,b,\xi ) \rightarrow \frac{1}{2} \big ( a (\xi ^+)^2 + b (\xi ^-)^2 \big ) =:\alpha _0^*(a,b,\xi ) \qquad \text {as } \epsilon \rightarrow 0 \,, \end{aligned}$$where \(\xi ^\pm \) is the positive and negative part of \(\xi \), respectively. Moreover,
$$\begin{aligned} | \alpha _\epsilon ^*(a,b,\xi ) - \alpha _0^* (a,b,\xi ) | = O(C_{a, b, \xi } \, \epsilon ), \end{aligned}$$where the constant \(C_{a, b, \xi } < \infty \) depends on \(a, b, \xi \).
-
(e)
The function \(\beta _\epsilon : \mathbb {R}_+\times \mathbb {R}_+\rightarrow \mathbb {R}_+\) defined for the argument \(\xi = - \epsilon \log \sqrt{b/a}\) in \(\alpha _\epsilon ^*\) has the representation
$$\begin{aligned} \beta _\epsilon (a, b) :=\alpha _\epsilon ^* (a, b, -\epsilon \log \sqrt{b/a})&= \frac{\epsilon ^2}{4} \int \limits _a^b \frac{ab}{z} \left[ \frac{1}{\Lambda (z,a)} - \frac{1}{\Lambda (z,b)} \right] \text {d} z; \end{aligned}$$ -
(f)
The function \(\beta _\epsilon :\mathbb {R}_+\times \mathbb {R}_+\rightarrow \mathbb {R}_+\) defined in (e) is jointly convex, continuous with
$$\begin{aligned} \beta _\epsilon (a, 0) :=\frac{\epsilon ^2}{4} \frac{\pi ^2}{6} a \quad \text {and, symmetrically, } \quad \beta _\epsilon (0, b) :=\frac{\epsilon ^2}{4} \frac{\pi ^2}{6} b, \end{aligned}$$and satisfies the following bounds:
$$\begin{aligned} \frac{\epsilon ^2}{4} (\sqrt{a}-\sqrt{b})^2 \le \frac{\epsilon ^2}{4} \frac{\left( {a-b}\right) ^2}{a+b} \le \beta _\epsilon (a, b) \le \frac{\epsilon ^2}{2} (\sqrt{a}-\sqrt{b})^2; \end{aligned}$$Moreover, the function \(\mathbb {R}_+ \times \mathbb {R}_+ \ni (a, b) \mapsto \beta _\epsilon (a^2, b^2)\) is differentiable.
-
(g)
The function \(\alpha _\epsilon ^*\bigl (a,b,-\epsilon \log \sqrt{b/a} + q / 2 \bigr )\) has the expansion
$$\begin{aligned} \alpha _\epsilon ^*\left( a,b,-\epsilon \log \sqrt{b/a} + q/2 \right)&= \beta _\epsilon (a, b) + \frac{\epsilon }{4}(a-b)\,q + \frac{q^2}{4} \mathbb {h}_\epsilon (a, b, q) \end{aligned}$$with
$$\begin{aligned} \mathbb {h}_\epsilon (a, b, q) :=\int \limits _0^1 \Bigl [a\, \mathfrak {h}\left( \lambda q/\epsilon \right) + b\,\mathfrak {h}\left( -\lambda q/\epsilon \right) \Bigr ](1-\lambda )\text {d} \lambda ,\qquad \mathfrak {h}(s) = \frac{1}{4}\frac{e^s-1-s}{\sinh ^2(s/2)}. \end{aligned}$$
Proof
(a) From the representation of \(\alpha ^*_1\) in terms of the harmonic-logarithmic mean, it follows that
It also holds
which can be rewritten with the help of the function
as
The convexity follows now by observing that
and hence the bound
implying the convexity in \(\xi \) for fixed \(a,b>0\).
(b) The positive one-homogeneity and joint concavity follow from the properties of \(\Lambda _H\).
(c) Let \(\xi >0\). Using the inequality between the harmonic-logarithmic and geometric mean, we obtain
If \(\xi < 0\), then
Combining the two cases and considering \(\alpha _\epsilon \), we get
As for the asymptotic expansion, we obtain, by definition of \(\alpha ^*_1\),
Then it follows directly that
(d) We rewrite \(\alpha ^*_\epsilon \) as
For \(x > 0\), it holds that
and
For \(x < 0\), similarly, we obtain
Combining the two cases yields
(e) Direct calculation shows
(f) The joint convexity of \(\beta _\epsilon \) follows from (a) and (b). It is clear that \(\beta _\epsilon \) is continuously differentiable in \(\mathbb {R}_+ \times \mathbb {R}_+\) since it is defined as an integral of a bounded continuous function. However, on the boundary \(\{0\}\times [0, +\infty ) \cup [0, +\infty ) \times \{0\}\) some partial derivatives become \(-\infty \). In the case of \((a, b) \mapsto \beta _\epsilon (a^2, b^2)\), the directional derivatives are continuous and bounded:
As for the bounds, we begin with the upper bound. Using the inequality that the harmonic-logarithmic mean is less or equal to the geometric mean yields
Tight lower bound. Since \(\beta _1\) is positively one-homogeneous it is enough to prove that
For \(a = 0\) the inequality holds, since \(\beta _1(0, 1) = \frac{1}{4} \frac{\pi ^2}{6} \ge \frac{1}{4} = \gamma (0)\). It is left to consider \(a > 0\).
We notice that \(\beta _1(1, 1) = 0 = \gamma (1)\). Now we aim to compare the derivatives \(\partial _a \beta _1(a,1) \) and \(\partial _a \gamma (a)\) for \(a\in (0,1)\) and \(a\in (1,\infty )\). The derivative of \(\gamma \) is
We use the representation of \(\beta _1\) from (e) and apply the change of variables \(y = z/a\) in the first part of the integral
Therefore,
We are left to show that the integrand is positive, and then the bound follows. For \(z>1\), the integrand is positive, if and only if
which can be shown again by comparing the derivatives
Rough lower bound. This lower bound follows from the inequality between the geometric and arithmetic means
(g) We apply the second-order Taylor expansion for a function f:
to expand the function \(\alpha ^*_\epsilon \), obtaining
After some manipulation, we find that
with
Hence,
therewith concluding the proof. \(\square \)
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Hraivoronska, A., Schlichting, A. & Tse, O. Variational convergence of the Scharfetter–Gummel scheme to the aggregation-diffusion equation and vanishing diffusion limit. Numer. Math. 156, 2221–2292 (2024). https://doi.org/10.1007/s00211-024-01445-4
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DOI: https://doi.org/10.1007/s00211-024-01445-4