10 10. Heat kernels
Let \(S\) be an induced subgraph on \(n\) vertices of a graph \(G\), and let \(\mathcal{L}\) denote the Laplacian of \(S\) acting on functions subject to Neumann or Dirichlet boundary conditions (as in Chapter 8). Write
where \(\lambda _0\le \lambda _1\le \dots \le \lambda _{n-1}\) are the eigenvalues of \(\mathcal{L}\) and \(I_i\) is the orthogonal projection onto the eigenfunction \(\phi _i\) of \(S\). For \(t\ge 0\) the heat kernel \(H_t\) of \(S\) is the \(n\times n\) matrix
In particular \(H_0 = I\). The heat kernel is the fundamental solution of the heat equation
The heat kernel \(H_t\) of a graph (or induced subgraph) \(S\) with eigenfunctions \(\phi _i\) and eigenvalues \(\lambda _i\) satisfies, for every pair of vertices \(x,y\),
By definition \(H_t = \sum _i e^{-\lambda _i t} I_i\), and the projection \(I_i\) onto the one-dimensional eigenspace spanned by the orthonormal eigenfunction \(\phi _i\) has matrix entries \(I_i(x,y) = \phi _i(x)\phi _i(y)\). Summing over \(i\) gives the stated formula.
For \(0 \le s \le t\) and all vertices \(x,z\),
The stated identity is the entrywise form of the matrix product \(H_s\, H_{t-s} = H_t\). Since \(H_s = e^{-s\mathcal{L}}\) and \(H_{t-s} = e^{-(t-s)\mathcal{L}}\) are exponentials of the same matrix \(\mathcal{L}\), they commute and \(e^{-s\mathcal{L}}e^{-(t-s)\mathcal{L}} = e^{-t\mathcal{L}} = H_t\).
For a function \(f:S\cup \delta S\to \mathbb {R}\) (where \(\delta S\) is the boundary of the induced subgraph \(S\)) define
Thus \(F(\cdot ,t)\) is the solution of the heat equation with initial data \(f\).
Let \(F(x,t) = (H_t f)(x)\) and let \(d_x\) denote the degree of \(x\). Let \(S^{*}\) denote the set of all edges having at least one endvertex in \(S\). Then:
\(F(x,0)=f(x)\).
For every \(x\in S\cup \delta S\), \(\displaystyle \sum _{y\in S\cup \delta S} H_t(x,y)\sqrt{d_y} = \sqrt{d_x}\); by symmetry of \(H_t\) also \(\sum _{x} H_t(x,y)\sqrt{d_x} = \sqrt{d_y}\).
\(F\) satisfies the heat equation \(\dfrac {\partial F}{\partial t} = -\mathcal{L}F\).
Under the Neumann boundary condition, for any vertex \(x\in \delta S\),
\[ (\mathcal{L}F)(x,t) = \frac{1}{\sqrt{d_x}}\sum _{y\sim x}\Bigl(\frac{F(x,t)}{\sqrt{d_x}} - \frac{F(y,t)}{\sqrt{d_y}}\Bigr) = 0 . \]Under the Dirichlet boundary condition, for any vertex \(x\in \delta S\), \(F(x,t)=0\).
\(\displaystyle \sum _{\{ x,y\} \in S^{*}}\Bigl(\frac{F(x,t)}{\sqrt{d_x}} - \frac{F(y,t)}{\sqrt{d_y}}\Bigr)^2 = \sum _{x\in S} F(x,t)\, (\mathcal{L}F)(x,t)\).
(i) is immediate since \(H_0=I\).
(ii) Consider the all-ones vector \(\mathbf1\). The vector \(T^{1/2}\mathbf1\) (with entries \(\sqrt{d_y}\)) is, up to normalization, the eigenfunction \(\phi _0\) of \(\mathcal{L}\) with eigenvalue \(\lambda _0=0\); hence \(H_t\) fixes it:
The second equality follows from the symmetry \(H_t(x,y)=H_t(y,x)\).
(iii) Differentiating \(F = H_t f = e^{-t\mathcal{L}}f\) gives \(\partial _t F = -\mathcal{L}\, e^{-t\mathcal{L}}f = -\mathcal{L}F\).
(iv) Every eigenfunction \(\phi _i\) satisfies the imposed boundary condition (Neumann: \(\mathcal{L}\phi _i\) vanishes on \(\delta S\); Dirichlet: \(\phi _i\) vanishes on \(\delta S\)). Since \(F(\cdot ,t)\) is a linear combination of the \(\phi _i\), it inherits the same boundary condition.
(v) Writing \(\mathcal{L}=T^{-1/2}(T-A)T^{-1/2}\) and expanding,
Reorganizing this vertex sum as a sum over the edges of \(S^{*}\) and using the Neumann or Dirichlet condition of (iv) to discard boundary contributions gives \(\sum _{\{ x,y\} \in S^{*}}\bigl(F(x,t)/\sqrt{d_x}-F(y,t)/\sqrt{d_y}\bigr)^2\).
For all \(x,y\in S\cup \delta S\) and all \(t\ge 0\),
Let \(\mathcal{A} = I-\mathcal{L} = T^{-1/2}AT^{-1/2}\). Since the adjacency matrix \(A\) and the degrees are nonnegative, every entry of \(\mathcal{A}\) is nonnegative. For \(t\ge 0\) the series \(e^{t\mathcal{A}} = \sum _{k\ge 0}\frac{(t\mathcal{A})^k}{k!}\) therefore has all entries nonnegative. Because
and \(e^{-t}{\gt}0\), all entries of \(H_t\) are nonnegative.
Let \(F(x,t)=(H_t f)(x)\) and let \(S^{*}\) be the set of edges with at least one endvertex in \(S\). For all \(t\ge 0\),
Differentiate the left-hand side in \(t\):
Reorganize this edge sum into a vertex sum. Under the Neumann condition the boundary vertices contribute \(0\) because \(\mathcal{L}F=0\) there (Lemma 365(iv)); under the Dirichlet condition the boundary vertices contribute \(0\) because \(F=0\) there. Using the self-adjointness of \(\mathcal{L}\), in either case the expression equals
where we used \(\partial _t F = -\mathcal{L}F\) (Lemma 365(iii)). Hence the left-hand side is non-increasing in \(t\); evaluating at \(t=0\), where \(F(x,0)=f(x)\) (Lemma 365(i)), gives the claim.
Let \(S\) be an induced subgraph with boundary.
For every \(t{\gt}0\), the Neumann eigenvalue \(\lambda _1\) of \(S\), with heat kernel \(H_t\), satisfies
\[ \lambda _1 \; \ge \; \frac{1}{2t}\sum _{x\in S}\; \inf _{y\in S} \frac{H_t(x,y)\sqrt{d_x}}{\sqrt{d_y}} . \]For every \(t{\gt}0\), the Dirichlet eigenvalue \(\lambda '_1\) of \(S\), with Dirichlet heat kernel \(H'_t\), satisfies
\[ \lambda '_1 \; \ge \; \frac{1}{2t}\sum _{x\in S}\; \inf _{y\in S} \frac{H'_t(x,y)\sqrt{d_x}}{\sqrt{d_y}} . \]
We prove (i); (ii) is identical using the Dirichlet data. Fix \(f:S\cup \delta S\to \mathbb {R}\), set \(F(x,t)=(H_t f)(x)\), and define
Expanding the square and using \(\sum _y H_t(x,y)f(y)=F(x,t)\) together with Lemma 365(ii) (\(\sum _y H_t(x,y)\sqrt{d_y}=\sqrt{d_x}\)),
Summing over \(x\in S\) and using Lemma 365(ii) again (\(\sum _x H_t(x,y)\sqrt{d_x}=\sqrt{d_y}\)),
Since \(F(x,0)=f(x)\) (Lemma 365(i)), this equals
using \(\partial _s F=-\mathcal{L}F\) (Lemma 365(iii)). By Lemma 365(v),
By Fact 1 (Lemma 367) the integrand is bounded by its value at \(s=0\), so
In the other direction, writing \(H_t(x,y)\sqrt{d_xd_y}=\bigl(H_t(x,y)\sqrt{d_x/d_y}\bigr)d_y\) and pulling out the infimum,
The last step uses the choice \(c=F(x,t)/\sqrt{d_x}\) and Lemma 366, which guarantees each infimum \(\inf _{y}H_t(x,y)\sqrt{d_x/d_y}\ge 0\). Combining (10.5) and (10.6),
The left-hand side is the Rayleigh quotient of \(f\) (with the harmonic normalization); its infimum over all \(f\) is exactly the Neumann eigenvalue \(\lambda _1\). Since the inequality holds for every \(f\), we obtain \(\lambda _1 \ge \frac{1}{2t}\sum _{x\in S}\inf _{y\in S}H_t(x,y)\sqrt{d_x}/\sqrt{d_y}\), which is (i). The Dirichlet case (ii) is identical, using the Dirichlet conditions throughout Lemma 365.
Suppose \(G\) is a graph on \(n\) vertices with no boundary that has a covering vertex \(x_0\), i.e. \(x_0\) is adjacent to every other vertex, so \(d_{x_0}=n-1\). Then the spectral gap satisfies
where \(\delta _2\) denotes the second largest degree in \(G\).
Apply Theorem 368(i) with \(S=G\) and let \(t\to 0\). Since \(H_t = I - t\mathcal{L} + O(t^2)\) and \(\mathcal{L}(x,y) = -1/\sqrt{d_x d_y}\) for adjacent \(x\ne y\), we have for such pairs
Consider the term \(x=x_0\) of \(\sum _{x}\inf _{y}H_t(x,y)\sqrt{d_x}/\sqrt{d_y}\). As \(x_0\) is adjacent to every \(y\ne x_0\),
while the diagonal term (\(y=x_0\)) is \(H_t(x_0,x_0)=1+O(t)\), which is larger. Hence \(\inf _{y}H_t(x_0,y)\sqrt{d_{x_0}}/\sqrt{d_y} = \min _{y\ne x_0}\frac{t}{d_y}+O(t^2) = \frac{t}{\delta _2}+O(t^2)\), where \(\delta _2=\max _{y\ne x_0}d_y\) is the second largest degree. By Lemma 366 the remaining terms of the sum are nonnegative, so
Letting \(t\to 0\) gives \(\lambda _1\ge \frac{1}{2\delta _2}\). (For example, for \(G=P_3\) this yields \(\lambda _1\ge \frac12\) against the true value \(1\), and for \(G=K_n\) it yields \(\lambda _1\ge \frac{n}{2(n-1)}\) against the true value \(\frac{n}{n-1}\); both are off by a factor of \(2\).)
Suppose the vertices of a homogeneous graph \(\Gamma \) (with symmetric edge generating set \(\mathcal{K}\)) can be embedded into a manifold \(\mathcal{M}\) with a measure \(\mu \) such that
If moreover \(\mu (x,gx)=\mu (x,g'x)\) for all \(g,g'\in \mathcal{K}\) and \(x\in V(\Gamma )\), then \(\Gamma \) is called a lattice graph.
Fix column sums \(c_1,\dots ,c_n\) and row sums \(r_1,\dots ,r_m\). Let \(\Gamma \) have vertex set the collection of all \(m\times n\) matrices with integral (possibly negative) entries. Two vertices \(x,y\) are adjacent if they differ in exactly four entries determined by two columns \(i,j\) and two rows \(k,m'\):
Then \(\Gamma \) is a homogeneous graph whose edge generating set consists of all \(2\times 2\) submatrices \(\begin{pmatrix} 1 & -1 \\ -1 & 1 \end{pmatrix}\), and it may be viewed as embedded in \(\mathbb {R}^{mn}\) (in fact in an \((mn-m-n+1)\)-dimensional subspace). Let \(S\) be the set of all \(m\times n\) matrices with nonnegative integral entries and the prescribed row and column sums, and let \(M\) be the submanifold
Then \(S = M\cap V(\Gamma )\) is a convex subgraph of the lattice graph \(\Gamma \).
Let \(M\) be a \(d\)-dimensional compact manifold with boundary \(\partial M\). Suppose the Ricci curvature of \(M\) is nonnegative, and if \(\partial M\ne \emptyset \) suppose in addition that \(\partial M\) is convex. Then the fundamental solution \(h(t,x,y)\) of the heat equation with the Neumann boundary condition satisfies
for a constant \(C(\epsilon ){\gt}0\) depending on \(\epsilon {\gt}0\) and \(d\). Here \(B_x(r)\) is the intersection of \(M\) with the ball of radius \(r\) centered at \(x\).
Let \(S\) be a convex subgraph of a lattice graph, embedded into a \(d\)-dimensional manifold \(M\) with convex boundary and distance function \(\mu \). Let \(\mathcal{K}\) be the set of edge generators and \(\epsilon = \min \{ \mu (x,gx): g\in \mathcal{K}\} \). In the first-order approximation of the discrete Laplacian \(\mathcal{L}\) by the continuous Laplace operator,
where \(\mathcal{K}^{*}\) contains exactly one of \(a,a^{-1}\) for each \(a\in \mathcal{K}\). Suppose \(C_1 I \le (a_{ij}) \le C_2 I\). Then the Neumann eigenvalue \(\lambda _1\) of \(S\) satisfies
where \(U\) is the volume of the Voronoi region, \(D(M)\) the diameter of \(M\), and \(c_0\) is an absolute constant satisfying \(c_0 \le C_0\min \{ C_1,C_2^{-1}\} \) for some absolute constant \(C_0\).
Let \(S\) be a convex subgraph of a simple lattice graph, embedded into a \(d\)-dimensional manifold \(M\) with convex boundary. Then the Neumann eigenvalue \(\lambda _1\) of \(S\) satisfies
where \(D(S)\) is the graph diameter of \(S\), \(\mathcal{K}\) is the set of edge generators, and \(c_0\) is an absolute constant depending only on the simple lattice graph.
The diameter of \(M\) and the graph diameter of \(S\) are related by \(D(M)\le \epsilon \, D(S)\), since each edge of \(S\) corresponds to a generator of length at most \(\epsilon \) times a unit step. Substituting \(D(M)^2\le \epsilon ^2 D^2(S)\) into Theorem 373 gives \(\lambda _1\ge c_0 r\epsilon ^2/(d^2\epsilon ^2 D^2(S)) = c_0 r/(d^2 D^2(S))\).
Given integer vectors \(\bar r=(r_1,\dots ,r_m)\) and \(\bar c=(c_1,\dots ,c_n)\) with \(r_i,c_j\ge 0\) and \(\sum _i r_i=\sum _j c_j\), let \(\mathcal{T}=\mathcal{T}(\bar r,\bar c)\) be the set of all \(m\times n\) arrays \(T\) with nonnegative integer entries satisfying
The associated Neumann walk on \(\mathcal{T}\) moves between tables that differ by one basic move (an edge generator of the contingency-table lattice graph of Construction 371).
Let \(L\subset \mathbb {R}^N\) be the lattice generated by vectors \(v_1,\dots ,v_N\). Then the covering radius of \(L\) is at most
We induct on \(N\). For \(N=1\) the assertion is clear. Assume it holds in all dimensions less than \(N\). It suffices to bound the distance from an arbitrary point \(\bar x=(x_1,\dots ,x_N)\) in the fundamental domain generated by the \(v_i\) to the nearest lattice point. Let \(\bar x_0\) be the orthogonal projection of \(\bar x\) onto whichever of (a) the hyperplane generated by \(v_1,\dots ,v_{N-1}\), or (b) a translate of the hyperplane generated by \(v_N\), is closer; these are two bounding hyperplanes of the fundamental domain, so \(d(\bar x,\bar x_0)\le \tfrac 12\| v_N\| \). By the induction hypothesis there is a lattice point \(v\) (in the sublattice on the chosen hyperplane) with \(d(\bar x_0,v)\le \tfrac 12\bigl(\sum _{i=1}^{N-1}\| v_i\| ^2\bigr)^{1/2}\). Hence
as claimed.
Suppose \(M\) is convex and contains an open ball \(B(cRN)\) of radius \(cRN\) with \(cN\ge 2\), where \(v_1,\dots ,v_N\) generate \(\Gamma \) and \(R=\tfrac 12(\sum _{\nu =1}^N\| v_\nu \| ^2)^{1/2}\). Then, with \(U\) the volume of a Voronoi region and \(S = M\cap V(\Gamma )\),
The upper bound is clear since the Voronoi regions of the points of \(S\) lie in \(M\) and have disjoint interiors. For the lower bound, consider the contracted copy \((1-\delta )M\), with the origin at the center of the ball \(B(cRN)\subset M\). Let \(L\) be any bounding hyperplane of \(M\) and \((1-\delta )L\) its contracted copy. Take \(x\in (1-\delta )M\), and suppose there were a lattice point \(y\in V(\Gamma )\setminus S\) with \(x\) in the Voronoi region of \(y\). Since \(B(cRN)\subset M\), the contraction pushes the boundary inward by at least \(\delta \, cRN\), so \(R {\gt} d(x,y)\ge \gamma \ge c\delta RN\). This is a contradiction if we take \(\delta =\frac{1}{cN}\). Consequently, for \(\delta =\frac1{cN}\), every \(x\in (1-\delta )M\) lies in the closure of the Voronoi region of a lattice point of \(S\), whence \(|S|\, \mathrm{vol}\, U\ge \mathrm{vol}\, (1-\delta )M\) and
the last inequality holding because \(cN\ge 2\).
For the contingency-table lattice graph (Construction 371), the matrix \((a_{ij})\) of the first-order approximation (10.10), when restricted to the manifold \(M\), has all eigenvalues equal to \(8\). Hence one may take \(C_1=C_2=8\) in Theorem 373, and the constant there is
Each edge generator corresponds to \(g = x_{ij}-x_{i'j}-x_{ij'}+x_{i'j'}\), and
Summing \(\sum _{g\in \mathcal{K}^{*}}\partial ^2/\partial g^2\) yields an operator \(Q\) whose coefficients are \((m-1)(n-1)\) on each diagonal entry \((x_{ij},x_{ij})\), \(-(m-1)\) on entries \((x_{ij},x_{i'j})\), \(-(m-1)\) on entries \((x_{ij},x_{ij'})\), and \(1\) on entries \((x_{ij},x_{i'j'})\). This \(Q\) has two distinct eigenvalues: \(mn\) with multiplicity \((m-1)(n-1)\) and \(0\) with multiplicity \(m+n-1\). When restricted to \(M\) (the subspace \(\sum _j x_{ij}=r_i,\ \sum _i x_{ij}=c_j\)), all eigenvalues equal \(mn\). Hence \((a_{ij})\) has all eigenvalues equal to
so \(C_1=C_2=8\) and \(c_0=\tfrac 1{100}\min \{ 8,\tfrac 18\} =\tfrac 1{800}\).
For the Neumann walk on the space of tables \(\mathcal{T}(\bar r,\bar c)\) satisfying
the least nontrivial Neumann eigenvalue \(\lambda _1\) of the induced subgraph \(S=\mathcal{T}\) satisfies
Place the problem in the framework of Theorem 373. The manifold \(M\) is the set of real \(mn\)-tuples with \(\sum _j x_{ij}=r_i\) and \(\sum _i x_{ij}=c_j\), so \(\dim M = N := (m-1)(n-1)\). The lattice graph \(\Gamma \) has as vertices all integer points, with \(|\mathcal{K}|=\binom {m}{2}\binom {n}{2}\) basic moves; the convex subgraph is \(S=\mathcal{T}=\cap _{i,j}\{ T\in \Gamma :x_{ij}\ge 0\} \), and the convex polytope \(M=\cap _{i,j}\{ \bar x:x_{ij}{\gt}-\tfrac 12\} \). Each edge of \(\Gamma \) has length \(2\), so \(R\le N^{1/2}\) by Lemma 376.
To apply Lemma 377 we find a large ball in \(M\). Let \(s_0=\min \{ \min _i r_i/n,\ \min _j c_j/m\} \) be the smallest line-sum average. Assuming without loss of generality \(s_0=r_1/m\), build \(T_0\) recursively: set all entries of the first row equal to \(s_0\) and subtract \(s_0\) from each \(c_j\) to form \(c'_j=c_j-s_0\); the remaining \((m-1)\times n\) table has row sums \(r_2,\dots ,r_m\) and column sums \(c'_1,\dots ,c'_n\), whose line-sum averages are still at least \(s_0\). Continuing, one obtains a table \(T_0\) (with rational entries) all of whose entries are at least \(s_0\); hence a ball \(B(s_0)\) of radius \(s_0\) centered at \(T_0\) lies in \(M\). Thus if \(s_0{\gt}cN^{3/2}\) then by Theorem 373 (with \(\epsilon ^2=4\) from the edge length \(2\), \(d=N\), \(c_0=\tfrac 1{800}\) from Lemma 378) and (10.17),
Finally, \(\mathrm{diam}\, M {\lt} 2\min \{ (\sum _i r_i^2)^{1/2},(\sum _j c_j^2)^{1/2}\} \), so \((\mathrm{diam}\, M)^2 {\lt} 4\min \{ \sum _i r_i^2,\sum _j c_j^2\} \). Substituting this, \(c_0=\tfrac 1{800}\) and \(N=(m-1)(n-1)\), and loosening \(4^{1/c}\le 4e^{1/c}\), gives
which is (10.16); the hypothesis \(s_0{\gt}cN^{3/2}\) is exactly \(\min \{ \min _i r_i/n,\min _j c_j/m\} {\gt}c(m-1)^{3/2}(n-1)^{3/2}\).
Let \(P\) be the natural Neumann walk on \(\mathcal{T}(\bar r,\bar c)\) with least nontrivial Neumann eigenvalue \(\lambda _1\), and let \(\Delta (t)\) denote its relative pointwise distance to the uniform stationary distribution after \(t\) steps. If
and
then \(\Delta (t){\lt}\epsilon \).
The relative pointwise distance is controlled by the Neumann eigenvalue:
Hence \(\Delta (t){\lt}\epsilon \) whenever
Now \(|\mathcal{T}|\le \min \{ \prod _i r_i^{\, n},\prod _j c_j^{\, m}\} \), so \(\ln (|\mathcal{T}|/\epsilon )\le \ln \tfrac 1\epsilon + \min \{ n\sum _i\ln r_i, m\sum _j\ln c_j\} \). Combining this with the eigenvalue bound (10.16) of Theorem 379, which gives \(2/\lambda _1 {\lt} 6400\, e^{1/c}(m-1)^2(n-1)^2\min \{ \sum r_i^2,\sum c_j^2\} \le 6400\, e^{1/c}m^2 n^2\min \{ \sum r_i^2,\sum c_j^2\} \), we obtain that the stated lower bound (10.22) on \(t\) suffices for \(\Delta (t){\lt}\epsilon \).
Suppose a random walk is associated with a weighted graph \(G\) (of total weight \(\mathrm{vol}\, G\)) with heat kernel \(H_t\). Then the relative pointwise distance of the random walk after \(t\) steps to its stationary distribution is bounded by
Consequently, choosing \(t=\frac1\lambda \log \frac{\mathrm{vol}\, G}{\epsilon \min _x d_x}\) gives \(\Delta (t)\le \epsilon \), where \(\lambda =\lambda _1\) is the spectral gap.
Let \(P=T^{-1}A\) be the transition probability matrix, so that \(P = T^{-1/2}(I-\mathcal{L})T^{1/2}\) and \(P^s = T^{-1/2}\sum _i(1-\lambda _i)^s I_i\, T^{1/2}\). The \(i=0\) term is the stationary projection \(p_0=I_0\). Using \(1-\lambda _i\le e^{-\lambda _i}\) and \(\lambda _i\ge \lambda =\lambda _1\) for \(i\ne 0\),
Let \(\pi (x)=d_x/\mathrm{vol}\, G\) be the stationary distribution and let \(\psi _x\) be the indicator of the vertex \(x\). Then
where we used \((1-\lambda _i)^t\le e^{-\lambda _i t}\), the identity \(\sum _i e^{-\lambda _i t}I_i = H_t\), and \(T^{-1/2}\psi _x=\psi _x/\sqrt{d_x}\). Finally, with \(t=\frac1\lambda \log \frac{\mathrm{vol}\, G}{\epsilon \min _x d_x}\), the bound \(H_t(x,y)\le e^{-\lambda t}\) yields \(\Delta (t)\le \epsilon \).