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remarkRemark \newsiamremarkhypothesisHypothesis \newsiamthmclaimClaim \headersα\alpha-capacity of general setsJ. P. Nolan, D. J. Audus, and J. F. Douglas

Computation of Riesz α\alpha-capacity Cα\mathrm{C}_{\alpha} of general sets in d\mathbb{R}^{d} using stable random walksthanks: Submitted to the editors August 19, 2025.

John P. Nolan American University, Department of Mathematics and Statistics, Washington DC 20016 and Applied and Computational Mathematics Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (). jpnolan@american.edu    Debra J. Audus Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (, ). debra.audus@nist.gov jack.douglas@nist.gov    Jack F. Douglas33footnotemark: 3
Abstract

A method for computing the Riesz α\alpha-capacity, 0<α20<\alpha\leq 2, of a general set KdK\subset\mathbb{R}^{d} is given. The method is based on simulations of isotropic α\alpha-stable motion paths in dd-dimensions. The familiar Walk-On-Spheres method, often utilized for simulating Brownian motion, is modified to a novel Walk-In-Out-Balls method adapted for modeling the stable path process on the exterior of regions “probed” by this type of generalized random walk. It accounts for the propensity of this class of random walk to jump through boundaries because of the path discontinuity. This method allows for the computationally efficient simulation of hitting locations of stable paths launched from the exterior of probed sets. Reliable methods of computing capacity from these locations are given, along with non-standard confidence intervals. Illustrative calculations are performed for representative types of sets K, where both α\alpha and dd are varied.

keywords:
Keywords: generalized capacity, stable processes, potential theory, U-statistics
{MSCcodes}

Mathematics Subject Classifications: 31B02, 31B15, 31A15, 31C02, 60G52

1 Introduction

The capacity of a set KdK\subset\mathbb{R}^{d} is a measure of the “size” of the set, and when combined with the volume of the set, this quantity gives information about the shape of the set. Capacity is related to many physical properties of an object, e.g. the electrostatic capacity of charged objects, the influence of the shape of reactive particles on the rate of diffusion-limited chemical reactions, how objects diffuse in liquids, how heat flows to and from an object, etc. These and other applications are discussed in Douglas et al. [9]. Recent work has shown that the shape of a biological cell is relevant to its functions, and Betancourt et al. [1] use capacity as a metric for quantifying cell shapes.

Recently, there has been great interest in “generalized boundary value problems” involving “fractional diffusion processes” related to Lévy stable processes. The connection between these fractional differential equations and Lévy stable path processes arises from the fact that the fractional Laplacian is the generating operator of Lévy stable processes. There has also been interest and scientific activity in numerical computations aimed at obtaining solutions of this type of generalized boundary value problem based on formal extensions of classical probabilistic potential theory ideas developed for Brownian motion, whose generator is the ordinary Laplacian operator, to solving fractional differential boundary value problems. There are many unsolved problems in this active field of study, and we mention the related numerical study of Kyprianou et al. [19], which addresses the solution of extensions of classical interior boundary value problems, such as Poisson equation, where the sampling of the well-known walk-on-sphere (WOS) methodology was utilized as in previous numerical simulations based on ordinary random walks. Encouragingly, they found that it was possible to obtain numerical results in good agreement with the limited known analytic results for stable processes. In contrast, our paper is devoted to an extension of the solution of Laplace’s equation on the exterior of a generally shaped region KK in dd dimensions, the exterior Dirichlet problem. We are in particular interested in precisely estimating the Riesz alpha capacity Cα\mathrm{C}_{\alpha} in dd spatial dimensions, which describes how the harmonic solution to this classical exterior boundary value problem decays at large distances from KK. We find that the treatment of this type of exterior problem unfortunately does not admit to the simple WOS methodology because of the non-continuity of the Lévy path processes for α<2\alpha<2 so that we must introduce new methods of accelerating the path sampling required for our exterior boundary value problem simulations of Cα\mathrm{C}_{\alpha}.

The capacity is a shape functional that has numerous applications. Methodologies attempting to estimate this fundamental quantity are discussed at length in the classic work by Polyá and Szegö [29]. It is well known that the accurate numerical estimation of capacity is quite difficult to achieve, except few exceptional sets, and that even numerical estimation based on finite element and other methods can be very challenging. In recent years, however, a powerful and fast algorithm has been developed that allows for the calculation of ordinary capacity C2\mathrm{C}_{2} (when d=3d=3) to unprecedented accuracy. The aim here is to develop an extension of the current algorithm to describe Cα\mathrm{C}_{\alpha} for the purpose of providing a computational tool for addressing diverse shape discrimination problems. We emphasize that the method of solution developed by [19] should be valuable in solving for functionals of KKassociated with interior boundary value problems such the “torsional rigidity” and the related problem of calculating velocity field in pipes having a general cross-sectional shape as in Hunt et al. [13]. The methods are thus complementary.

We term our methodology for accelerating the path averaging process for the exterior Dirichlet problem the Walk-In-Out-of-Balls (WIOB) method. The name of this method derives taking the starting distribution of launch sites for our paths to be located within a spherical ball rather from the boundary of such a ball as in the former WOS computations of 2-capacity in the case of Brownian paths. This distribution of launch sites in our path averaging simulations derives from the equilibrium charge density of the stable process hitting a solid sphere when launched from the exterior of the ball. For Brownian paths, the launch points are localized to the sphere surface because the charge density is localized to the spherical surface, a fact that greatly simplifies the calculation in this case. This is why the simple walk-on-sphere method can be readily applied in the Brownian motion for the exterior problem when the launch sphere concept is utilized to embed the set KK. We further emphasize that the exterior problem has other features that make it rather distinct from its interior analog. Capacity is fundamentally related to probability of the path process to escape to infinity, and thus depends strongly on the spatial dimensionality in addition to the “shape” and “size” of KK. Paths initiating from the interior of (compact) KK never escape to infinity so that the transience of the generalized random walk process (existence of a positive probablity of ultimate escape to infinity) is not a consideration in interior calculations. In contrast, capacity is only a positive finite quantity when the escape probability is finite and positive and this limits the values of α\alpha and dd for which Cα\mathrm{C}_{\alpha} can be meaningfully defined.

The novelty of our approach is not limited to the development of the WIOB method, which might be useful in other fractional diffusion exterior boundary value problems. The numerical calculations of the energy integral involve U-statistics. However, standard U-statistic theory does not work here because the summands are heavy tailed with infinite variance. Using standard UU-statistics theory sometimes gives unreliable estimates of the energy integral. Indeed, it sometimes gives estimates of variance that are negative. We also want to be able to detect when the energy integral is infinite, but the finite sum approximation in section 3.2 to equation (1) is always finite. We provide a novel approach for solving these numerical problems that we expect to have general utility in the solution of exterior fractional boundary value problems. As another point related to the novelty of the present work, we consider a range of representative numerical computations in dimensions: d=2,3,4d=2,3,4 and 5. We are not aware of any numerical estimations of even ordinary capacity in any dimension other than d=2d=2 or 33. We also explore α\alpha-capacity when α<2\alpha<2 for hollow objects. Ordinary capacity cannot probe the interior of hollow sets; α\alpha-capacity can. We also discuss how α\alpha-capacity can be used to estimate the fractal (Hausdorff) dimension of sets and illustrate this type of calculation in the simple case of a disc shaped region embedded in d=3d=3. We expect that the capacity to probe information in the interior of sets and to estimate fractal dimension and other geometrical properties of sets should be useful in numerous future practical applications regarding shape discrimination and quantification.

We review the analytic definition of capacity given by Riesz [34]. For α>0\alpha>0 and a Borel probability measure μ\mu on d\mathbb{R}^{d}, the α\alpha-energy integral is defined by,

(1) Iα(μ)=dd1|𝒙𝒚|dαμ(d𝒙)μ(d𝒚).I_{\alpha}(\mu)=\int_{\mathbb{R}^{d}}\int_{\mathbb{R}^{d}}\frac{1}{|\bm{x}-\bm{y}|^{d-\alpha}}\mu(d\bm{x})\mu(d\bm{y}).

The kernel of this energy functional derives from the potential associated with Lévy random walks. For a compact Borel set KdK\subset\mathbb{R}^{d}, the α\alpha-capacity or Riesz α\alpha-capacity of KK is defined by the functional:

Cα(K)=(infμIα(μ))1,\mathrm{C}_{\alpha}(K)=\left(\inf_{\mu}I_{\alpha}(\mu)\right)^{-1},

where the infimum is over all probability measures μ\mu with support(μ)K(\mu)\subset K. Landkof [20] shows that there is a unique probability measure μK\mu_{K} that minimizes the energy integral, which is called the α\alpha-equilibrium measure of KK.

The classical capacity corresponds to the case in which α=2\alpha=2, and has been variously termed the electrostatic capacity or Coulombic capacity or the Newtonian capacity. We note that the case α=d=2\alpha=d=2, C2()\mathrm{C}_{2}(\cdot) defined above is finite and it is not equal the logarithmic capacity. We will not discuss the logarithmic capacity in the present work, see Riesz [34] or Landkof [20] for that case. Also, some authors introduce a multiplicative constant in (1), which can lead to confusion about the values of α\alpha-capacity. In the present work, the definition of 2-capacity follows the scaling used in Riesz [34] and in the ZENO program of Mansfield and Douglas [21] and Juba et al. [15]. In particular, the 2-capacity of a ball of radius rr in d\mathbb{R}^{d} is rd2r^{d-2} for any d3d\geq 3. We note that unfortunately there is another mathematical quantity that is designated “pp-capacity” in the mathematical literature, see Kruglikov [18], motivating the more specific terminology “Riesz α\alpha-capacity” used here.

Only a few sets have known capacity even when α=2\alpha=2 and d=3d=3. These cases are listed on pages 146-147 of Schiffer and Szego [37] and pages 165-167 of Landkof [20]. Polya and Szego [29] assert that it is unlikely that there will ever be an analytic method of computing capacity for more general sets. The work of Mansfield et al. [22] and Mansfield and Douglas [21] developed probabilistic methods based on the paths of Brownian motion for estimating the 2-capacity of complex shapes in three dimensions (d=3)(d=3) to understand some of their physical properties. The resulting algorithm, called ZENO, is based on simulating Brownian motion paths. The program enables precise calculation of the 2-capacity for complicated objects in dimension d=3d=3, e.g. polymers and proteins composed of a large number of atoms. This general topic is discussed in Vargas-Lara et al. [44]. (The program is called ZENO in honor of the famous paradox of Zeno regarding the necessity of taking an infinite number of discrete steps of increasingly small size to arrive at a target endpoint. The ZENO program resolves a “paradox” of a similar nature by introducing a cut-off threshold distance to determine when and where the probing random walk path endpoint first “arrives” at the set K.)

The purpose of this paper is to generalize these methods based on Brownian motion to compute the α\alpha-capacity Cα\mathrm{C}_{\alpha} of complex sets in dimension d2d\geq 2 with 0<α20<\alpha\leq 2, using α\alpha-stable processes. The method is based on hitting probabilities and locations for balls for such a process.

In Section 2, we describe how α\alpha-stable motion can be used to approximate the equilibrium measure for the cases 0<α<20<\alpha<2. It is our hope that our novel path sampling method will be useful for other exterior extensions of classical boundary value problems involving the replacement of the Laplacian operator by a fractional Laplacian operator (Δ)α/2(-\Delta)^{\alpha/2} and the corresponding Levy path processes of fractal (Hausdorff) dimension α\alpha ”generated” by fractional Laplacian operators of index α\alpha.

The third section discusses computing α\alpha-capacity from the hitting locations, including numerical considerations and confidence interval estimates from UU-statistics. Section 4 gives some numerical examples of α\alpha-capacity. We end with a conclusion and an Appendix that collects technical results.

2 Simulating hitting locations for stable paths

In this section, we discus how to simulate hitting locations starting from infinity for a general Borel set KK, based on the knowledge of what happens with a ball. The reason this is of interest is because this hitting distribution is equal to the capacity equilibrium distribution, see Theorem 2 in Port [30]. In the next section we will describe how to compute α\alpha-capacity from that hitting information collected over many simulated paths.

Let 𝔹\mathbb{B} be the (solid) unit ball in d\mathbb{R}^{d} and then 𝒙+r𝔹\bm{x}+r\mathbb{B} is the ball with center 𝒙\bm{x} and radius rr. Throughout we assume that there are two radii 0<Rlaunch<Rescape0<R_{\text{launch}}<R_{\text{escape}}. See Figure 1(a) for the d=2d=2 case. It is assumed that the object KK is contained in the launch ball Rlaunch𝔹R_{\text{launch}}\mathbb{B}. The larger sphere of radius RescapeR_{\text{escape}} will be called the escape sphere; it is used in deciding whether a random walk escapes to infinity without hitting KK.

For both Brownian and stable paths a probabilistic description of where the walk exits or enters a ball is known. Since Brownian motion has continuous sample paths, the enter or exit location will be on the surface of the ball with probability 1. However, when 0<α<20<\alpha<2, the paths are discontinuous and the hitting location will be strictly inside or outside the ball with probability 1; see Blumenthal et al. [4]. If we start a path at a finite location, the Appendix shows the distribution of hitting locations for a ball.

To exactly simulate the hitting from infinity location, we need to choose an appropriate finite starting distribution. The correct starting location is based on where a walk starting at infinity hits the launch ball. For the Brownian case, this means the starting location is on the launch sphere and that distribution is uniform; for 0<α<20<\alpha<2 cases, the starting location is distributed across the launch ball according to the equilibrium distribution for the launch ball, e.g., equation (9) in the Appendix.

Refer to caption
Figure 1: Types of random walk models in two dimensions. (a) This plot shows the setup with an object KK, a launch sphere (inner circle) containing KK, and escape sphere (outer circle). (b) Two paths for a simple random walk when α=2\alpha=2. One starts at point A on the launch sphere and after multiple steps, hits (comes within ϵ\epsilon of) KK. The other starts at point B and wanders for a while before crossing the escape sphere. In this case, we decide whether the path escapes to infinity or whether it reenters the launch sphere as in step 3 of the algorithm. (c) A Walk-On-Spheres path for Brownian motion starting at point A on the launch sphere. Successive points are chosen randomly from the sphere just touching the set KK. In this case, the path takes 4 steps and ends up within ϵ\epsilon of KK and stops. (d) A Walk-In-and-Out-of-Balls path for an α\alpha-stable walk starting at point A inside the launch sphere. In general, each step will go outside the sphere just touching KK, and eventually the walk will either end up inside KK or within ϵ\epsilon of KK or escaping to infinity.

2.1 Stable random walks

Mansfield et al. [22] introduced an algorithm for computing the 2-capacity in the special case where α=2\alpha=2 and d=3d=3 based on hitting the set KK with simple random walk trajectories. As noted above, these paths start uniformly on a launch sphere that contains KK. We next describe a natural extension of this algorithm to general α\alpha and dimensionality dd. Throughout we assume α<d\alpha<d to guarantee that the Lévy flights are transient (see Appendix for definition). The method requires two basic elements: a way to simulate isotropic stable random vectors and to be able to compute the probability of hitting a ball given that we start at an exterior point. The Appendix describes how to do both of these for α\alpha-stable motion in d\mathbb{R}^{d}, 0<α20<\alpha\leq 2.

Let γ>0\gamma>0 be a scale variable for the step size, i.e. each step 𝒀\bm{Y} of the random walk will have characteristic function

(2) Eexp(i𝒖𝒀)=exp(γα|𝒖|α).E\exp(i\bm{u}\cdot\bm{Y})=\exp(-\gamma^{\alpha}|\bm{u}|^{\alpha}).

This isotropic stable process is described in Chapter 3 of Sato [36]. Let ϵ0\epsilon\geq 0 be a hitting tolerance, i.e. we will consider that the walk has hit KK if the distance between a point and KK is less than or equal ϵ\epsilon. Typically ϵγRlaunch\epsilon\ll\gamma\ll R_{\text{launch}}; the first inequality implies that the ϵ\epsilon “thickening” of KK is small compared to the typical step size and the second inequality implies that the typical step size is small compared to the size of the object. We generate a path according to the following algorithm, see Figure 1(b).

  1. 1.

    Pick a starting point 𝒙\bm{x}. If α=2\alpha=2, this means pick 𝒙\bm{x} uniformly on the launch sphere; if α<2\alpha<2, this means pick 𝒙\bm{x} according to the equilibrium distribution on the launch ball using equation (9) below.

  2. 2.

    Generate a step 𝒚\bm{y} with distribution given by equation (2) and compute a new location 𝒙𝒙+𝒚\bm{x}\leftarrow\bm{x}+\bm{y}.

  3. 3.

    If |𝒙|>Rescape|\bm{x}|>R_{\text{escape}}, compute the probability pp of a walk hitting the launch ball starting at 𝒙\bm{x}. (Recall that the process is transient.) With probability 1p1-p, declare that this walk will escape to infinity without ever hitting the launch ball (and therefore not hit KK) and we stop this path. Otherwise, compute a new location 𝒙\bm{x} by simulating a hitting location in the launch ball by a walk starting at the current location as described in the Appendix.

  4. 4.

    If 𝒙\bm{x} is within ϵ\epsilon of KK, declare the current location 𝒙\bm{x} to be a hit. Otherwise, go to step 2.

We note that since a stable process generally jumps into the interior of a set, we can set ϵ=0\epsilon=0 for the kinds of sets considered here. For thin sets, say fractals, we may want to use an ϵ>0\epsilon>0 to effectively “thicken” KK, but the influence of this on the final results should be carefully examined.

This process is repeated MM times and a count of number of hits of KK and their locations are saved.

2.2 Walk-On-Spheres method for Brownian motion

When α=2\alpha=2, Muller [26] introduced a faster method to simulate from the hitting distribution of a general set KK. The continuity of Brownian paths guarantees that a path can only leave a ball by crossing its boundary, a sphere. Furthermore, the rotational symmetry means that the distribution of exit points is uniform on the sphere. So rather than simulate many steps, this method chooses random exit points on a sequence of (random) spheres, see Figure 1(c). This is called the Walk-On-Spheres method, abbreviated WOS. Here are the steps in the algorithm to generate a single path.

  1. 1.

    Pick a point 𝒙\bm{x} uniformly from the launch sphere.

  2. 2.

    Compute r|𝒙K|=inf𝒌K|𝒙𝒌|=r\leftarrow|\bm{x}-K|=\inf_{\bm{k}\in K}|\bm{x}-\bm{k}|= distance between 𝒙\bm{x} and KK.

  3. 3.

    Pick a new point 𝒚\bm{y} uniformly on the sphere of radius rr centered on 𝒙\bm{x}

  4. 4.

    If |𝒚K|ϵ|\bm{y}-K|\leq\epsilon, return 𝒚\bm{y} as the hitting location.

  5. 5.

    Otherwise, set 𝒙𝒚\bm{x}\leftarrow\bm{y}.

  6. 6.

    If |𝒙|>Rescape|\bm{x}|>R_{\text{escape}}, compute the probability pp of a walk starting at 𝒙\bm{x} hitting the launch ball. With probability 1p1-p, declare that this walk will escape to infinity without ever hitting the launch ball (and therefore not hit KK). Otherwise, go to step 2.

2.3 Walk-In-and-Out-of-Balls for stable path processes

When 0<α<20<\alpha<2, the Walk-On-Spheres method cannot be used because the stable process has jumps and will exit a ball not on the boundary, but on some point exterior to the ball. Blumenthal et al. [4] give expressions for the distribution of these exit point for α\alpha-stable processes with 0<α<20<\alpha<2. They also give the probability of hitting a ball when starting from some exterior point and what the hitting location is on the interior of the ball. These expressions are given in the Appendix.

The approach below extends the work of Kyprianou et al. [19]. That work considers the interior problem: a stable process starts at a point 𝒙K\bm{x}\in K, and the paths are followed until they exit KK. In contrast, we are concerned with the exterior problem: in which we start at a point 𝒙K\bm{x}\not\in K, and propogate the path until it hits KK. There are several key differences between [19] and the method proposed here; we describe them below.

Our approach generates a sequence of points that are outside a sequence of balls, with a check to avoid drifting too far from the object that sometimes returns us to the launch ball Rlaunch𝔹R_{\text{launch}}\mathbb{B}. We call this method the Walk-In-and-Out-of-Balls method, abbreviated WIOB. The steps of the method are given below, see Figure 1(d) to visualize the steps.

  1. 1.

    Pick a point 𝒙\bm{x} on the launch ball according to the equilibrium distribution in equation (9).

  2. 2.

    Compute the distance r=|𝒙K|r=|\bm{x}-K| = distance between 𝒙\bm{x} and KK.

  3. 3.

    Simulate an exit location 𝒚\bm{y} from the ball of radius rr centered on 𝒙\bm{x}.

  4. 4.

    If |𝒚K|ϵ|\bm{y}-K|\leq\epsilon, return 𝒚\bm{y} as the hitting location.

  5. 5.

    Otherwise, set 𝒙𝒚\bm{x}\leftarrow\bm{y}.

  6. 6.

    If |𝒙|>Rescape|\bm{x}|>R_{\text{escape}}, compute the probability pp of a walk starting at 𝒙\bm{x} hits the launch ball. With probability 1p1-p, declare that this walk will escape to infinity without ever hitting the launch ball (and therefore not hit KK) and stop this iteration. Otherwise, simulate reentering the launch ball at a new point 𝒙\bm{x} and go to step 2.

There are two advantages of this method. First, like the WOS method for Brownian motion, it is generally more efficient. Instead of many small steps, the focus on leaving a ball means each WIOB step is larger and faster than many small steps. Second, WIOB allows a miss of the object KK that could occur with a jump that the WOS method does not allow. The chance of this happening is small, because small jumps are more likely, but the probability of a large step increases as α\alpha decreases.

We now describe differences between [19] and WIOB. Both methods rely on the key results in [4], but have different objectives. [19] is interested in simulating paths to compute a solution of a fractional diffusion equation and do not consider capacity, which is the main focus of this paper. They fix a starting location 𝒙\bm{x}, whereas we start at a random location, which we specified above, chosen to exactly simulate hitting from infinity in step 1. They do not have to deal with transience and the possibility that the process never hits KCK^{C}, whereas we deal with this possibility in step 6. Simulating the return to the launch ball uses the density fBGRf_{BGR} from the Appendix. The straightforward way of doing this with simple rejection is increasingly less efficient as the point becomes closer and closer to the launch ball. Devroye and Nolan [8] have developed algorithms for exactly simulating locations for entering or leaving a ball that are uniformly bounded for all starting locations 𝒙\bm{x}. We note that these methods work for all 0<α20<\alpha\leq 2 and any dimension d2d\geq 2, enabling calculating standard capacity and Riesz capacity. This enables new applications in dimension not equal to 3.

3 Estimating Cα\mathrm{C}_{\alpha} from hitting locations

Throughout this section KdK\subset\mathbb{R}^{d} is a fixed compact set. We will use the results of the previous section to compute an estimate Cα^(K)\widehat{\mathrm{C}_{\alpha}}(K) of Cα(K)\mathrm{C}_{\alpha}(K) and give confidence intervals for this estimate.

3.1 Electrostatic capacity from Brownian paths

For electrostatic capacity, e.g. α=2\alpha=2 and d=3d=3, then for any |𝒙|>1|\bm{x}|>1,

(3) P(𝑿t hits the unit ball𝔹|𝑿0=𝒙)=1|𝒙|.P(\bm{X}_{t}\text{ hits the unit ball}\,\mathbb{B}\,|\,\bm{X}_{0}=\bm{x})=\frac{1}{|\bm{x}|}.

Based on this result, it can be shown that if KK is any compact set,

(4) C2(K)=RlaunchP(𝑿t hits K|𝑿0 is uniform on {|𝒙|=Rlaunch}).\mathrm{C}_{2}(K)=R_{\text{launch}}\,P(\bm{X}_{t}\mbox{ hits }K|\bm{X}_{0}\text{ is uniform on }\{|\bm{x}|=R_{\text{launch}}\}).

The sample analog is straightforward: run a large number of random walks and count the number of hits of KK and divide by the number of paths simulated. This is the essential idea underlying the ZENO program described in Mansfield et al. [22] and Mansfield and Douglas [21].

3.2 Riesz capacity Cα\mathrm{C}_{\alpha} from α\alpha-stable sample paths

When 0<α<20<\alpha<2, the situation is more complicated. For a ball, there is an expression for the hitting probability that is the analog of equation (3), see equation (8) in the Appendix below. However, there is no known relationship between hitting probability and α\alpha-capacity for a general set KK.

The proposed solution is to run nn simulations of the WIOB method to obtain hitting locations 𝒙1,,𝒙n\bm{x}_{1},\ldots,\bm{x}_{n} in the set KK. Using these hitting locations gives an empirical distribution μ^K\widehat{\mu}_{K} that is an approximation to the equilibrium measure of the set. The straightforward approach is to evaluate the energy integral (1) with a sum, i.e.

Iα(μ^K)=1(n2)i<j𝒙i𝒙jαd,I_{\alpha}(\widehat{\mu}_{K})=\frac{1}{\binom{n}{2}}\mathop{\sum\sum}_{i<j}\|\bm{x}_{i}-\bm{x}_{j}\|^{\alpha-d},

where (n2)\binom{n}{2} is the number of distinct non-diagonal pairs in {𝒙i𝒙j}\{\bm{x}_{i}-\bm{x}_{j}\}.

Unfortunately, there are two problems with this seemingly straightforward approach. The first problem is that this sum is a numerically unreliable way to approximate the energy integral because the integrand in (1) has a singularity on the diagonal 𝒙=𝒚\bm{x}=\bm{y}. With a sample, if 𝒙i𝒙j\bm{x}_{i}\approx\bm{x}_{j}, one or more terms in the sum above can dominate the sum, leading to a poor estimate of Iα(μ)I_{\alpha}(\mu). The second problem is that the terms in this sum are dependent, so it is not straightforward to get a confidence interval for such an estimate. Below, we describe a way to split the sample into two groups and use different estimators form the groups in a way that gives less volatile estimates of capacity and valid confidence intervals.

An equivalent way of viewing this is to define the random variable W=𝑿𝒀αdW=\|\bm{X}-\bm{Y}\|^{\alpha-d}, where 𝑿\bm{X} and 𝒀\bm{Y} are independent copies with distribution μ^K\widehat{\mu}_{K}. Then Iα(μ^K)=EWI_{\alpha}(\widehat{\mu}_{K})=EW, the expectation of WW. Points that are close to each other on KK correspond to large values of WW. In probabilistic terms, WW is a heavy-tailed variable and therefore estimating the mean can be unreliable. And contrary to most statistical estimates, the larger the sample, the more likely it is that we will see very large values of WW and get a less reliable estimate of EWEW. Furthermore, in cases where the Cα(K)=0\mathrm{C}_{\alpha}(K)=0, EW=EW=\infty, but the sample mean will never lead to a value of \infty.

We propose a method to approximate EWEW that detects the EW=EW=\infty case, gives reliable estimates of Iα(μ^K)I_{\alpha}(\widehat{\mu}_{K}) when it is finite, and in this later case, gives a large sample confidence interval for Iα(μ)I_{\alpha}(\mu), and thus a confidence interval for Cα(K)\mathrm{C}_{\alpha}(K). Start with a sample of nn hitting locations 𝒙1,,𝒙n\bm{x}_{1},\ldots,\bm{x}_{n} and define wij=𝒙i𝒙jαdw_{ij}=\|\bm{x}_{i}-\bm{x}_{j}\|^{\alpha-d}, iji\neq j. Pick a threshold τ>0\tau>0 for determining which of these values is large. A convenient choice is to define τ\tau to be an upper quantile of WW, e.g. P(Wτ)=pτP(W\leq\tau)=p_{\tau} for some value pτ1p_{\tau}\approx 1. Split the integral for EWEW into two pieces:

EW=Emin(W,τ)+Emax(0,Wτ)=I1+I2.EW=E\min(W,\tau)+E\max(0,W-\tau)=I_{1}+I_{2}.

We will estimate I1I_{1} using n1n_{1} of the nn samples and I2I_{2} by a tail estimator based on the remaining n2=nn1n_{2}=n-n_{1} values.

For I1I_{1}, define W=min(W,τ)W^{*}=\min(W,\tau). This is a bounded random variable, so necessarily has a finite mean and variance. Then, define the sample analogue wij=min(wi,j,τ)w^{*}_{ij}=\min(w_{i,j},\tau) for 1ijn11\leq i\neq j\leq n_{1} and the following terms:

x¯j\displaystyle\overline{x}_{j} =\displaystyle= 1n11ijn1wij\displaystyle\frac{1}{n_{1}-1}\sum_{i\neq j}^{n_{1}}w^{*}_{ij}
I^1\displaystyle\widehat{I}_{1} =\displaystyle= 1n1j=1n1x¯j=1n1(n11)j=1n1ijn1wij\displaystyle\frac{1}{n_{1}}\sum_{j=1}^{n_{1}}\overline{x}_{j}=\frac{1}{n_{1}(n_{1}-1)}\sum_{j=1}^{n_{1}}\sum_{i\neq j}^{n_{1}}w^{*}_{ij}
v1\displaystyle v_{1} =\displaystyle= Var(x¯j)=1n11j=1n1(x¯j2I^1)2\displaystyle\mathrm{Var}(\overline{x}_{j})=\frac{1}{n_{1}-1}\sum_{j=1}^{n_{1}}\left(\overline{x}_{j}^{2}-\widehat{I}_{1}\right)^{2}

Then I^1\widehat{I}_{1} is a U-estimator of I1I_{1}. The variance term v1v_{1} is used below to get a confidence interval for I1I_{1}.

For I2I_{2}, we assume that the upper tail of WW has a power decay:

(5) P(W>w)cwν for large w.P(W>w)\approx cw^{-\nu}\textrm{ for large }w.

To estimate ν\nu, select values z1,,zn3z_{1},\ldots,z_{n_{3}} from wijw_{ij}, n1<i,jnn_{1}<i,j\leq n where (a) wij>τw_{ij}>\tau, (b) there is at most one value selected from each row of the wijw_{ij} matrix, and (c) there is at most one value selected from each column of the wijw_{ij} matrix. Since we are only choosing the ziz_{i} from i,j>n1i,j>n_{1}, the ziz_{i} are independent of the wijw_{ij} used in estimating I1I_{1}, the values ziz_{i} are independent of I1I_{1} and because of conditions (b) and (c) above, the ziz_{i} values are independent of each other. Hence, the ziz_{i} values are an i.i.d. sample from the upper tail of WW. We use the Hill estimator for the tail decay ν\nu:

ν^=(1n3i=1n3logzilogτ)1.\widehat{\nu}=\left(\frac{1}{n_{3}}\sum_{i=1}^{n_{3}}\log z_{i}-\log\tau\right)^{-1}.

In the simulations we have run, we’ve observed ν^2\widehat{\nu}\leq 2 when d3d\geq 3 or (d=2d=2 and α1\alpha\leq 1), in which case Var(W)=(W)=\infty. Assume that the tail approximation (5) is exact for W>τW>\tau. Then WW has an upper tail density cνwν1c\nu w^{-\nu-1} and necessarily c=(1pτ)τνc=(1-p_{\tau})\tau^{\nu}. Then the value of I2I_{2} is τ(wτ)cνwν1=(1pτ)τ/(ν1)\int_{\tau}^{\infty}(w-\tau)c\nu w^{-\nu-1}=(1-p_{\tau})\tau/(\nu-1) and the estimate of I2I_{2} is

I^2={(1pτ)τ/(ν^1)ν^>1+ν^1.\widehat{I}_{2}=\begin{cases}(1-p_{\tau})\tau/(\widehat{\nu}-1)&\widehat{\nu}>1\\ +\infty&\widehat{\nu}\leq 1.\end{cases}

The energy integral estimate is I^=I^1+I^2\widehat{I}=\widehat{I}_{1}+\widehat{I}_{2}, and the α\alpha-capacity estimate is Cα^(K)=1/I^\widehat{\mathrm{C}_{\alpha}}(K)=1/\widehat{I}. Note that if ν1\nu\leq 1, the sum I1+I2=I_{1}+I_{2}=\infty and Cα^(K)=0\widehat{\mathrm{C}_{\alpha}}(K)=0.

3.3 Confidence interval for α\alpha-capacity estimates

The ZENO program has a method of deriving large sample confidence intervals when α=2\alpha=2 and d=3d=3. Large sample confidence intervals based on the normal distribution are described next for arbitrary d2d\geq 2 and 0<α20<\alpha\leq 2.

We assume ν>1\nu>1, so I<I<\infty. First, the variance of I^\widehat{I} will be estimated. By the way the sample is split above, the two estimators I^1\widehat{I}_{1} and I^2\widehat{I}_{2} are independent, so Var(I^)(\widehat{I}) = Var(I^1)(\widehat{I}_{1}) + Var(I^2)(\widehat{I}_{2}). The standard theory of U-statistics, e.g. Chapter 12 of van der Vaart [43], gives an estimator of the variance of I1I_{1} that is sometimes negative. (This possibility is mentioned on page 419 of Schucany and Bankson [38]; surprisingly, this can happen with large samples, e.g. n1=10000n_{1}=10000.) To avoid that problem, we use the modified variance estimator of Sen [39]: namely σ12=Var(I^1)=4v1/n1.\sigma_{1}^{2}=\text{Var}(\widehat{I}_{1})=4v_{1}/n_{1}.

With appropriate regularity conditions, the Hill estimator ν^\widehat{\nu} based on the n3n_{3} largest values is approximately N(ν,ν2/n3)(\nu,\nu^{2}/n_{3}), see page 304 of Resnick [32]. Using the delta method on g(ν)=(1pτ)τ/(ν1)g(\nu)=(1-p_{\tau})\tau/(\nu-1) shows that I^2\widehat{I}_{2} is approximately N(I2,σ22)(I_{2},\sigma_{2}^{2}), with σ22=g(ν)2/n3\sigma_{2}^{2}=g^{\prime}(\nu)^{2}/n_{3}. Thus I^=I^1+I^2\widehat{I}=\widehat{I}_{1}+\widehat{I}_{2} is approximately N(I,σI2)(I,\sigma_{I}^{2}), where σI2=σ12+σ22\sigma_{I}^{2}=\sigma_{1}^{2}+\sigma_{2}^{2}. Finally, using the delta method again, the estimate of α\alpha-capacity Cα^=1/I^\widehat{\mathrm{C}_{\alpha}}=1/\widehat{I} is approximately N(Cα,σCα2)(\mathrm{C}_{\alpha},\sigma_{\mathrm{C}_{\alpha}}^{2}), where σCα2=σI2/I4\sigma_{\mathrm{C}_{\alpha}}^{2}=\sigma^{2}_{I}/I^{4}. Hence, a large sample (1δ)(1-\delta) confidence interval is given by I^±zδ/2σI/I^2\widehat{I}\pm z_{\delta/2}\sigma_{I}/\widehat{I}^{2}.

4 Implementation and numerical examples

The Walk-In-and-Out-of-Balls method has been implemented in R, a free open source programming language, see R Project [31]. It allows general d2d\geq 2 and some basic types of target objects: unions of balls, unions of cubes, unions of rectangular solids, and cylinders. The simulations in this sections shows some examples of estimated α\alpha-capacity for several objects in different dimensions.

4.1 Cα\mathrm{C}_{\alpha} of a ball in d\mathbb{R}^{d}

The only case where an exact formula is known for the α\alpha-capacity of a dd-dimensional set is for a ball; it is given in equation (7) below. Here we focus on the unit ball in dimension d=2,3,4,5d=2,3,4,5. This first simulation used the WIOB method to estimate α\alpha-capacity and then compares those estimates to the theoretical values. Figure 2 compares these numerical estimates to the exact theoretical values in equation (7) in the Appendix. Since the exact α\alpha-capacity of a sphere is known, we may gauge the accuracy of the simulation by the deviation between estimates based on simulation and analytic, exact values. For example, when d=3d=3, the confidence interval width varies from 0.0948 when α=0.25\alpha=0.25 to 0.00318 when α=2\alpha=2. Increasing the sample size will improve the accuracy.

Refer to caption
Figure 2: Estimated Cα\mathrm{C}_{\alpha} of the unit ball for dimensions d=2,3,4,5d=2,3,4,5 as a function of α\alpha. The circles are estimated capacity using hitting locations simulated by a stable random walk, the solid curves are the exact capacity. The estimates were based on n=10000n=10000 hits of the ball, with n1=5,000n_{1}=5,000, ϵ=106\epsilon=10^{-6}, Rlaunch=2R_{\text{launch}}=2, Rescape=4R_{\text{escape}}=4, and pτ=0.995p_{\tau}=0.995. The error bars on the plot give 95% confidence intervals; they are small for d=2d=2 or 33, more visible when d=4d=4 or 55. Each point required approximately 1 minute of time on a 2.3 GHz CPU.

4.2 Cα\mathrm{C}_{\alpha} of solid and hollow cubes

First let KK be the solid cube [0,1]d[0,1]^{d}. Figure 3 shows estimated Cα\mathrm{C}_{\alpha} of a these cubes in dimensions 2, 3, 4, and 5 as a function of α\alpha. In particular, the estimated value of this capacity when d=3d=3 and α=2\alpha=2 is 0.66134±9.7×1040.66134\pm 9.7\times 10^{-4} using WIOB with n=10000n=10000. This compares to previous estimates of 0.663 in Mansfield et al. [22], 0.660675±1050.660675\pm 10^{-5} using 4.7 billion trajectories in Given et al. [12] and 0.6606782±1070.6606782\pm 10^{-7} in Hwang et al. [14]. The particular virtue of the path integration method for estimating capacity is that it allows for highly precise estimates in comparison with other methods such as finite element methods when a large number of trajectories is employed.

Separate simulations, not shown here, demonstrate that the method introduced here satisfies the scaling property given in equation (6) in the Appendix: Cα(rK)=rdαCα(K)\mathrm{C}_{\alpha}(rK)=r^{d-\alpha}\mathrm{C}_{\alpha}(K) for r>0r>0. So these capacity values for unit cubes give the capacity of any cube.

Refer to caption
Figure 3: Estimated Cα\mathrm{C}_{\alpha} of a solid cube [0,1]d[0,1]^{d} for dimensions d=2,3,4,5d=2,3,4,5 as a function of α\alpha. The solid lines connect estimated values. Parameters are the same as in Figure 2.

Since non-Gaussian stable processes exhibit discontinuous path displacements, their hitting locations are not restricted to the surface of an object. This class of erratic path processes can thus penetrate through the boundary before they hit KK. So unlike 2-capacity, the α\alpha-capacity of a hollow object can differ from the α\alpha-capacity of a solid object with the same bounding surface. To examine this effect in 2-dimensions, we look at a solid and hollow squares. Figure 4 shows these three regions: the first (upper left) is a single, solid square [1/2,1/2]2[-1/2,1/2]^{2} (top left), the next is a hollow square with a thick wall of width 1/3 (top right), and one with a thin wall of width 1/100 (bottom left). The bottom right plot shows the estimated α\alpha-capacity of the three objects for a range of α\alpha in (0,2]. The black curve for the solid cube is mostly covered by the thick walled curve in red, showing that it is difficult to get through a thick barrier when most of the jumps of a stable process are small. For the thin-walled cube, the green curve does diverge from the other two curves, and this difference is larger when α\alpha is small. In theory, this allows one to distinguish between solid and hollow objects with the same surface, something not possible with Brownian motion.

Refer to caption
Figure 4: Cubes and their estimated α\alpha capacity. Top left is the centered solid unit cube [1/2,1/2]2[-1/2,1/2]^{2} , top right is a thick walled cube and bottom left is a thin walled cube. The bottom right plot shows α\alpha-capacity. The capacity for the solid cube (black) and for the thick walled hollow cube (red) are virtually indistinguishable, but the thin walled cube (green) increasingly diverges from the other two as α\alpha decreases.

4.3 Cα\mathrm{C}_{\alpha} of a solid rectangular bar in three dimensions

Here we consider an anisotropic example in 3\mathbb{R}^{3}: KR=[R,R]×[1,1]2K_{R}=[-R,R]\times[-1,1]^{2}. This is a solid bar with length 2R2R and cross section a square of area 4, so it has volume 8R8R. As RR varies away from 1 in either direction, the set KRK_{R} gets more and more anisotropic. Since the volume of KRK_{R} increases with RR, we normalize each capacity estimate by dividing it by the α\alpha-capacity of a ball with the same volume as KRK_{R}. This type of dimensionless ratio, the relative capacity, provides valuable information about the shape of a region, e.g., Polya and Szego [29]. Figure 5 shows the results of simulating hitting locations and computing α\alpha-capacity for a range of α\alpha and RR. The increase in relative capacity near R=0R=0 is caused by the fact that Cα(KR)\mathrm{C}_{\alpha}(K_{R}) decreases to 0 more slowly than Cα\mathrm{C}_{\alpha}(ball with the same volume as KR)K_{R}). The subplot in the figure shows that the WIOB method agrees closely with the ZENO program when α=2\alpha=2.

Recently, there has been great interest in developing a ”fingerprint” of the shape of objects through the calculation of the eigenvalues of the region based on solving the wave equation for objects of general shape, e.g. Reuter et al. [33] and Peincke et al. [28]. The eigenvalue spectrum is clearly advantageous to other shape functionals as it involves the calculation of an infinite (large number) of numbers to specify object shape. The α\alpha-capacity likewise involves a “spectrum” of values that might better quantify object shape. We note that the relative α\alpha-capacity obeys the same isoperimetric property (see the Appendix), i.e., the α\alpha-capacity quantity is minimized by a sphere of all regions K of a fixed volume. It is this isoperimetric property that makes the relatively capacity of interest in shape classification and discrimination problems, as discussed for the 2-capacity and other shape functionals having this fundamental isoperimetric property.

Refer to caption
Figure 5: The main plot shows the relative capacity Cα(KR)/Cα\mathrm{C}_{\alpha}(K_{R})/\mathrm{C}_{\alpha}(ball with the same volume as KRK_{R}) for solid bars in 3 dimensions. The inset (lower right) compares two estimates of the 2-capacity of KRK_{R}; the solid black curve is from the ZENO program while the red x’s show estimates from the WIOB algorithm. The simulations used n=10000 hits of KRK_{R}, ϵ=\epsilon= 1.0e-6, n1=n/2=5000n_{1}=n/2=5000, pτ=0.9999p_{\tau}=0.9999, and confidence interval level δ=0.95\delta=0.95.

4.4 Cα\mathrm{C}_{\alpha} of a thin “coin”

Here we consider a thin “coin” K={𝒙3:x22+x321,ϵx1ϵ}K=\{\bm{x}\in\mathbb{R}^{3}:x_{2}^{2}+x_{3}^{2}\leq 1,-\epsilon\leq x_{1}\leq\epsilon\}. Since ϵ\epsilon will be small, KK is approximately a two dimensional set sitting inside of 3\mathbb{R}^{3}. This example illustrates two topics: using capacity to find Hausdorff dimension and subordination.

For the first topic, we calculate the α\alpha-capacity of the coin in three dimensions for a range of α\alpha values and see where the capacity reaches 0. Figure 6 shows the result, where α=1\alpha=1 defines a condition at which the α\alpha-capacity reaches 0. This behavior arises because the Hausdorff dimension of the coin is dα=31=2d-\alpha=3-1=2. (This conclusion follows from work by Taylor [41], using a lemma of Frostman [11] for the calculation of Hausdorff dimension of Brownian motion paths and other “fractal” sets. That work shows that the value of α\alpha where Cα(K)\mathrm{C}_{\alpha}(K) reaches 0 rigorously defines the Hausdorff dimension of KK.) Correspondingly, the 2-capacity of the thin coin vanishes in four dimensions in the case of Brownian motion, since the thin ”coin” and Brownian motion have the same Hausdorff dimension, see Taylor [41], Dvoretzky et al. [10], and McKean [23].

Refer to caption
Figure 6: Cα\mathrm{C}_{\alpha} of a thin “coin” with thickness ϵ=0.01\epsilon=0.01, n=10000n=10000, n1=5000n_{1}=5000, pτ=0.99p_{\tau}=0.99, and confidence level δ=0.95\delta=0.95. When α1\alpha\leq 1, I^=\widehat{I}=\infty, and confidence intervals for I^\widehat{I}, and therefore for Cα^\widehat{\mathrm{C}_{\alpha}}, are undefined.

For the other topic, consideration of the hitting locations of Brownian motion (α=2\alpha=2) in 3\mathbb{R}^{3} on an infinitely thin “coin” provides an example of subordination, the reduction of Brownian motion to a Lévy type process by “decimating” the Brownian motion at random time points. In particular, the times at which the random walk in three dimensions hits a disc defines a random Cantor set of time points of fractal dimension 1/2 (the subordinating set) and the path process connecting the original random walk path positions at these time points defines a Cauchy process (α=1\alpha=1) where the paths are then limited by construction to the unit disk in 2\mathbb{R}^{2}. We use the WOS method for Brownian motion to generate a sample hitting distribution 𝒙1,,𝒙n3\bm{x}_{1},\ldots,\bm{x}_{n}\in\mathbb{R}^{3} of the unit disk. We then perform a separate WIOB simulation for the unit disk in 2\mathbb{R}^{2} with an α=1\alpha=1 path process and determine hitting locations 𝒚1,,𝒚n2\bm{y}_{1},\ldots,\bm{y}_{n}\in\mathbb{R}^{2}. To compare these to each other, the radial symmetry says it suffices to compare the distributions of univariate radii ri=xi22+xi32r_{i}=\sqrt{x_{i2}^{2}+x_{i3}^{2}} (ignoring the small first coordinate) to univariate si=yi12+yi22s_{i}=\sqrt{y_{i1}^{2}+y_{i2}^{2}}. Figure 7 shows the cumulative distributions of these radii. Also on the plot is a third curve, which is the exact cumulative distribution of the radii of the Cauchy equilibrium distribution derived from (9) with d=2d=2 and α=1\alpha=1. The view that the two dimensional Cauchy process is just a subordinated version of the three dimensional Brownian path process, as described above, implies that the hitting distributions of the disk should then be the same. We find that this might arise naturally when viewing the dynamics of a higher dimensional Brownian process in some space of reduced dimension. We do not claim this is a universal explanation, but this may be a common mechanism.

Refer to caption
Figure 7: Cumulative distribution of radii of hitting distribution of a thin disk in 3\mathbb{R}^{3} with half thickness ϵ=0.0001\epsilon=0.0001, Rlaunch=5R_{\text{launch}}=5, and Rescape=8R_{\text{escape}}=8. The solid curve shows the cumulative of the rir_{i} values, the dashed curve shows the cumulative of the sis_{i} values, and the dotted curve shows the exact cumulative. The three curves are visually indistinguishable

4.5 Coverage probability for confidence intervals

To assess the performance of the confidence interval method of Section 3.3, we simulated M=500M=500 runs with KK the unit ball in dimension d=3d=3 and three α\alpha values. The exact value of the α\alpha-capacity is known in this case, so we counted how many of the 500 simulated 95% confidence intervals contained the exact value. For α=0.5\alpha=0.5, the observed coverage probability was 0.992; for α=1.2\alpha=1.2, the observed coverage probability was 0.966; and for α=1.9\alpha=1.9, the observed coverage probability was 0.958. The other parameters are pτ=0.99p_{\tau}=0.99, n=10000n=10000, n1=n/2=5000n_{1}=n/2=5000, Rlaunch=2R_{\text{launch}}=2, Rescape=4R_{\text{escape}}=4. The observed coverage probabilities are high, apparently due to the large values of v1v_{1}. It appears that even with the truncation at values of wijw_{ij} above τ\tau, the large values of wijw_{ij}^{*} inflate the estimator v1v_{1}. This will be investigated in future work. Presently, observe that the confidence intervals are conservative, and that a larger simulation can be used to get smaller confidence intervals.

5 Conclusion

This work demonstrates that it is possible to precisely estimate α\alpha-capacity for general sets KK in dd-dimensions when d>αd>\alpha. In particular, it also novel in that it estimates standard electrostatic capacity in dimension d>3d>3. Below, we first discuss the parts of the algorithm that are slow, and then discuss some other applications of this approach.

The programs used here are written in R which is an interpreted language, so would be faster if recoded in C/C+. It is also straightforward to parallelize the simulations of the hitting locations, because each path is independent of all others. The run time is quicker if the object KK is centered near the origin and if the launch ball is the smallest centered ball that contains KK.

Generating the hitting locations is currently slow for complicated objects, because the R code computes the distance between the current location 𝒙\bm{x} and KK in step 2 of the WIOB method. If KK is a polymer modeled by the union of thousands of beads, this is very slow. The contribution of Juba et al. [16] was the development of an optimized data structure for KK that allows the efficient determination of which beads are close to 𝒙\bm{x}, greatly reducing the number of computations required and a corresponding substantial reduction of the required computation time to obtain results having a prescribed uncertainty. This technique can be applied here to speed up simulations.

The time consuming part of the α\alpha-capacity estimation is the computation of I^1\widehat{I}_{1}, which is quadratic in n1n_{1}. Calculation of v1v_{1} is of order n1n_{1}. The algorithm is also memory intensive, requiring n2n^{2} memory locations for the matrix [wij]i,j=1n[w_{ij}]_{i,j=1}^{n}. It is possible to improve on this and if time is not a concern, one can keep just the nn hitting locations and compute entries of the WW matrix as needed.

This approach can be used to give an approximate solution to fractional diffusions, see Kyprianou et al. [19]. In this context, we have described the steps needed to solve the exterior problem, i.e. starting a fractional diffusion outside of KK and running the path until it hits KK. These same tools can be adapted to solve the interior problem where we start inside KK and run the process until it leaves the set using the WIOB method. Hunt et al. [13] discuss a potentially important application of this type of calculation to modeling the velocity field of high Reynolds number pipe flow.

Finally, because the parameter α\alpha can be varied in the interval (0,2](0,2], we obtain a “spectrum” of capacity estimates for any set KK. Dividing these α\alpha-capacity values by the capacity of a ball having the same volume as KK gives shape information. Such a “spectrum” should be useful in shape discrimination. These values can provided information about the interior of sets, as in the cases of hollow squares considered in Section 4.2. In the case of fractal sets, it should be possible to estimate the Hausdorff dimension by varying α\alpha and finding the value at which Cα=0\mathrm{C}_{\alpha}=0. This approach has long been used in analytic estimates of fractal sets such as Brownian motion through the use of upper and lower bounds as in Taylor [42], but this method has apparently never been implemented numerically using path integration methods. We expect this method of calculating fractal dimension to be quite general and capable of precise dimension estimates.

Appendix A Properties of capacity and stable processes

In this section we collect technical results on stable processes and capacity that are used above. We do not prove these results, only give references to where these facts can be found. General information on stable distributions can be found in Nolan [27] and information on stable processes can be found in Samorodnitsky and Taqqu [35], Sato [36], and Bogdan et al. [5]. Landkof [20] gives the basic properties of α\alpha-capacity in Chapter 2.


Translation and scaling.

If KK is any compact set, any scale r>0r>0, and shift 𝒙\bm{x},

(6) Cα(rK+𝒙)=rdαCα(K).\mathrm{C}_{\alpha}(rK+\bm{x})=r^{d-\alpha}\mathrm{C}_{\alpha}(K).

Note that Cα(rK)=rCα(K)\mathrm{C}_{\alpha}(rK)=r\mathrm{C}_{\alpha}(K) in only two cases: electrostatic capacity (α=2\alpha=2) when d=3d=3 or Cauchy capacity (α=1\alpha=1) when d=2d=2.

Transcience/recurrence.

For 0<α20<\alpha\leq 2, an α\alpha-stable motion is recurrent if dαd\leq\alpha, transient if d>αd>\alpha. See Sato [36], Chapter 7. The method described here for calculating α\alpha-capacity can only be used in the transient case.

α\alpha-capacity of a ball.

Let 𝔹d\mathbb{B}\subset\mathbb{R}^{d} be the unit ball. Then for any shift 𝒙\bm{x} and scale r>0r>0

(7) Cα(𝒙+r𝔹)=rdαCα(𝔹)=rdαΓ(d/2)Γ(α/2)Γ((dα+2)/2).\mathrm{C}_{\alpha}(\bm{x}+r\mathbb{B})=r^{d-\alpha}\mathrm{C}_{\alpha}(\mathbb{B})=r^{d-\alpha}\frac{\Gamma(d/2)}{\Gamma(\alpha/2)\Gamma((d-\alpha+2)/2)}.

This is given on page 111 of Takeuchi [40].

Isoperimetric and symmetrization properties

For all regions of fixed volume and for all 0<α20<\alpha\leq 2, the α\alpha-capacity is minimized for a sphere. This was first proved by Watanabe [45]. We may more generally expect objects having greater symmetry to have a lower α\alpha-capacity. See Betsakos [3], [2], and Mendez-Hernandez [24]Kojar [17] for proofs and discussions of these facts.

Subadditivity.

For compact Borel sets A,BdA,B\subset\mathbb{R}^{d}, Cα(AB)Cα(A)+Cα(B)\mathrm{C}_{\alpha}(A\cup B)\leq\mathrm{C}_{\alpha}(A)+\mathrm{C}_{\alpha}(B). See [20], Chapter 2.

Hitting probability for a ball.

A stable motion 𝑿t\bm{X}_{t} hits the ball 𝒙+r𝔹\bm{x}+r\mathbb{B} if and only if the shifted and scaled process (𝑿t𝒙)/r(\bm{X}_{t}-\bm{x})/r hits the unit ball 𝔹\mathbb{B}. Likewise, 𝑿t\bm{X}_{t} leaves the ball 𝒙+r𝔹\bm{x}+r\mathbb{B} if and only the shifted and scaled process (𝑿t𝒙)/r(\bm{X}_{t}-\bm{x})/r leaves the unit ball 𝔹\mathbb{B}. Because of this, we can restrict ourselves to considering entering and leaving the unit ball. For the unit ball and starting at 𝒙\bm{x} with |𝒙|>1|\bm{x}|>1,

(8) P(𝑿t hits 𝔹|𝑿0=𝒙)={1𝑿t is recurrent F(1|𝒙|2;dα2,α2)𝑿t is transient,P(\bm{X}_{t}\text{ hits }\mathbb{B}\,|\,\bm{X}_{0}=\bm{x})=\begin{cases}1&\bm{X}_{t}\text{ is recurrent }\\ F\left(\frac{1}{|\bm{x}|^{2}};\frac{d-\alpha}{2},\frac{\alpha}{2}\right)&\bm{X}_{t}\text{ is transient},\end{cases}

where F(;a,b)F(\cdot;a,b) is the cumulative distribution function of a Beta distribution with parameters aa and bb. This follows from a change of variables in Corollary 2 of Blumenthal et al. [4].

This can also be expressed as P(𝑿t hits 𝔹|𝑿0=𝒙)=P(T𝔹<)P(\bm{X}_{t}\text{ hits }\mathbb{B}\,|\,\bm{X}_{0}=\bm{x})=P(T_{\mathbb{B}}<\infty), where T𝔹=inft>0{𝑿t𝔹|𝑿0=𝒙)T_{\mathbb{B}}=\inf_{t>0}\{\bm{X}_{t}\in\mathbb{B}\,|\,\bm{X}_{0}=\bm{x}) is the first hitting time. A series expansion for the exact probability of hitting the unit ball is

P(T𝔹<||x|=r)=j=0cjr(dα+2j),P(T_{\mathbb{B}}<\infty|\,|x|=r)=\sum_{j=0}^{\infty}c_{j}r^{-(d-\alpha+2j)},

where the coefficients are given by c0=Γ(d/2)/(Γ((dα+2)/2)Γ(α/2))=Cα(𝔹)c_{0}=\Gamma(d/2)/(\Gamma((d-\alpha+2)/2)\Gamma(\alpha/2))=\mathrm{C}_{\alpha}(\mathbb{B}) and recursively for j>0j>0 by

cj=(2jα)(dα+2(j1))2j(dα+2j)cj1.c_{j}=\frac{(2j-\alpha)(d-\alpha+2(j-1))}{2j(d-\alpha+2j)}c_{j-1}.

This follows from the Taylor series expansion for the incomplete Beta function around 0. If α=2\alpha=2 and d2d\geq 2, c0=1c_{0}=1 and all other coefficients are 0, so P(T𝔹<||x|=r)=r(dα)P(T_{\mathbb{B}}<\infty|\,|x|=r)=r^{-(d-\alpha)}. When 0<α<20<\alpha<2, some algebra shows all cj>0c_{j}>0 and they are strictly decreasing, so a truncated series is always a lower approximation for the probability of hitting a ball.

For a ball of arbitrary center 𝒚\bm{y} and radius r>0r>0, when 𝒙\bm{x} is not in the ball, scaling shows that in the transient case

P(𝑿t hits 𝒚+r𝔹|𝑿0=𝒙)=F(r2/|𝒙𝒚|2;(dα)/2,α/2).P(\bm{X}_{t}\text{ hits }\bm{y}+r\mathbb{B}\,|\,\bm{X}_{0}=\bm{x})=F(r^{2}/|\bm{x}-\bm{y}|^{2};(d-\alpha)/2,\alpha/2).
Hitting location for a ball.

In the Brownian case, the distribution of the hitting location starting from 𝒙\bm{x} outside the unit ball is concentrated on the surface of the sphere. When d=1d=1, the hitting location for the ball is the nearest endpoint. When d>1d>1, it has density given by the Poisson kernel:

fPoisson(𝒙,𝒚)=|1|𝒙|2||𝒙𝒚|d,f_{\mathrm{Poisson}}(\bm{x},\bm{y})=\frac{\left|1-|\bm{x}|^{2}\right|}{|\bm{x}-\bm{y}|^{d}},

see Mörters and Peres [25], Theorem 3.44. When 0<α<20<\alpha<2, Blumenthal et al. [4] showed that an α\alpha-stable motion starting at 𝒙\bm{x} outside the unit ball has hitting density for |𝒚|<1|\bm{y}|<1

fBGR(𝒙,𝒚)={c(α,d)|1|𝒙|2|α/2|1|𝒚|2|α/2|𝒙𝒚|dα<d or d=α=1c(α,1)|1x2|α/2|1y2|α/2|xy|d+c(α,1)(α1)|1y2|α/2×1|𝒙|(u21)α/21𝑑ud=1,1<α<2f_{\mathrm{BGR}}(\bm{x},\bm{y})=\begin{cases}\displaystyle{\frac{c(\alpha,d)\left|1-|\bm{x}|^{2}\right|^{\alpha/2}}{\left|1-|\bm{y}|^{2}\right|^{\alpha/2}|\bm{x}-\bm{y}|^{d}}}&\alpha<d\mbox{ or }d=\alpha=1\\ \displaystyle{\displaystyle{\frac{c(\alpha,1)\left|1-x^{2}\right|^{\alpha/2}}{\left|1-y^{2}\right|^{\alpha/2}|x-y|^{d}}}}+\frac{c(\alpha,1)(\alpha-1)}{|1-y^{2}|^{\alpha/2}}\times&\\ \hskip 28.45274pt\displaystyle{\int_{1}^{|\bm{x}|}(u^{2}-1)^{\alpha/2-1}du}&d=1,1<\alpha<2\end{cases}

where c(α,d)=π((d/2)+1)Γ(d/2)sin(πα/2)c(\alpha,d)=\pi^{-((d/2)+1)}\Gamma(d/2)\sin(\pi\alpha/2). For a ball of center 𝒙0\bm{x}_{0} and radius rr, shifting and scaling the above formulas can be used.

Devroye and Nolan [8] show how to efficiently simulate from this density. That method assumes that 𝒙\bm{x} is on the x1x_{1} axis for simplicity. To handle a general starting location 𝒙\bm{x}, see below.

Hitting location for the complement of a ball.

In part of the WIOB method, an α\alpha-stable process is started at a point 𝒙\bm{x} on the interior of a ball and it is run until it exits the ball to a point 𝒚\bm{y}. Because of the shifting and scaling properties, it suffices to consider the centered unit ball.

When 𝒙=0\bm{x}=0, use 𝒚=𝒁/B\bm{y}=\bm{Z}/\sqrt{B}, where 𝒁\bm{Z} is uniform on the unit sphere and BB\simBeta(α/2,1α/2\alpha/2,1-\alpha/2). When 𝒙0\bm{x}\neq 0, duality can be used. [6] call this the Kelvin transform. Reflect the point 𝒙\bm{x} across the boundary sphere: 𝒙𝒙=𝒙/|𝒙|2\bm{x}\to\bm{x}^{\prime}=\bm{x}/|\bm{x}|^{2}. Since 𝒚\bm{y} is outside the ball, we can run a stable process starting at 𝒙\bm{x}^{\prime} until it hits the ball at some point 𝒚\bm{y}^{\prime}. Then reflect 𝒚\bm{y}^{\prime} to get 𝒚=𝒚/|𝒚|\bm{y}=\bm{y}^{\prime}/|\bm{y}^{\prime}| to get the desired random vector.

Generating vectors uniformly distributed on 𝕊\mathbb{S}.

If 𝒁=(Z1,,Zd)\bm{Z}=(Z_{1},\ldots,Z_{d}) has independent N(0,1)N(0,1) components, 𝒀=𝒁/|𝒁|\bm{Y}=\bm{Z}/|\bm{Z}| is uniformly distributed on the unit sphere 𝕊\mathbb{S}.

Generating isotropic stable vectors.

Suppose γ>0\gamma>0, 0<α<20<\alpha<2, and S>0S>0 is a positive (α/2)(\alpha/2)-stable random variable with scale γcos(πα/4)1/α\gamma\cos(\pi\alpha/4)^{1/\alpha} and zero shift. This can be directly simulated using the method in Chambers et al. [7]. In the α<1,β=1\alpha<1,\beta=1 case the formula is

S=γsin(α(π/2+θ))cos(απ/2+(α1)θ)cos(πα/2)cos(θ)1/αW(1α)/α,S=\frac{\gamma\sin(\alpha(\pi/2+\theta))\cos(\alpha\pi/2+(\alpha-1)\theta)}{\cos(\pi\alpha/2)\cos(\theta)^{1/\alpha}W^{(1-\alpha)/\alpha}},

where θ\theta is uniformly distributed on (π/2,π/2)(-\pi/2,\pi/2) and WW is an independent exponential r.v. with mean 1. If 𝒁=(Z1,,Zd)\bm{Z}=(Z_{1},\ldots,Z_{d}) has independent N(0,1)N(0,1) components, then 𝒀=S1/2𝒁\bm{Y}=S^{1/2}\bm{Z} is an isotropic stable random vector with characteristic function (2).

Equilibrium measure for a ball.

When 0<α<20<\alpha<2, Takeuchi [40], page 111, gives the density of the equilibrium distribution for the unit ball as

(9) f(𝒚)=sin(πα/2)Γ(d/2)π1+d/2(1|𝒚|2)α/2.f(\bm{y})=\frac{\sin(\pi\alpha/2)\Gamma(d/2)}{\pi^{1+d/2}}\left(1-|\bm{y}|^{2}\right)^{-\alpha/2}.

This can be simulated by taking 𝒁=(Z1,,Zd)\bm{Z}=(Z_{1},\ldots,Z_{d}) where the ZiZ_{i} are i.i.d. N(0,1)N(0,1) and computing

𝒀=B𝒁/|𝒁|,\bm{Y}=\sqrt{B}\bm{Z}/|\bm{Z}|,

where BB\simBeta(d/2,1α/2d/2,1-\alpha/2).

When α=2\alpha=2, the equilibrium measure is uniform on the sphere, which can be simulated using the method above: 𝒀=𝒁/|𝒁|\bm{Y}=\bm{Z}/|\bm{Z}|.

Arbitrary starting locations

The methods described in Devroye and Nolan [8] for simulating hitting a ball assume the stable motion starts at a point (λ,0,,0)(\lambda,0,\ldots,0) on the x1x_{1}-axis. For a general starting position 𝒙\bm{x} find a d×dd\times d rotation matrix UU such that 𝒙=U𝒙=(|𝒙|,0,,0)\bm{x}^{\prime}=U\bm{x}=(|\bm{x}|,0,\ldots,0), run the algorithm with λ=|𝒙|\lambda=|\bm{x}| to get a hitting location 𝒚\bm{y}^{\prime}, and rotate back to get 𝒚=U1𝒚\bm{y}=U^{-1}\bm{y}^{\prime}. One fast way to find such a rotation is to use a sequence of Given’s rotations to successively zero out the dd-th component of 𝒙\bm{x}, then the (d1)(d-1)-th component, etc. Then apply these rotations in reverse to get U1U^{-1}. Since 𝒙\bm{x}^{\prime} can be computed by just calculating |𝒙||\bm{x}|, UU is not needed for this algorithm, we only need to find U1U^{-1}.

The algorithms to compute UU and U1U^{-1} only take 𝒪(d)\mathcal{O}(d) steps since the matrices are sparse. A third function is provided to compute a rotation matrix that takes any non-zero vector 𝒙\bm{x} to any other non-zero vector 𝒚\bm{y} by composing a rotation from an original vector 𝒙\bm{x} to the x1x_{1}-axis, then a rotation from the x1x_{1}-axis to the desired 𝒚\bm{y} direction.

More information from simulations

The code implements hitting locations in both the simple random walk method of Section 2.1 and WIOB method of Section 2.3. In this paper, we have only used the final hitting location of a stable motion, but the program gives the option of saving the path, which may be of interest in solving other problems, e.g. fractional diffusions.

Acknowledgments

The authors would like to thank David Gerard of American University for discussions about U-statistics, Renming Song of the University of Illinois for alerting us to Theorem 2 in [30], and two reviewers whose comments improved the paper.

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