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Extreme and statistical properties of eigenvalue indices of simple connected graphs

Soňa Pavlíková Alexander Dubček University of Trenčín, Slovakia    Daniel Ševčovič Comenius University in Bratislava, Slovakia    Jozef Širáň Slovak Technical University in Bratislava, Slovakia
Abstract

We analyze graphs attaining the extreme values of various spectral indices in the class of all simple connected graphs, as well as in the class of graphs which are not complete multipartite graphs. We also present results on density of spectral gap indices and its nonpersistency with respect to small perturbations of the underlying graph. We show that a small change in the set set of edges may result in a significant change of the spectral index like, e.g., the spectral gap or spectral index. We also present a statistical and numerical analysis of spectral indices of graphs of the order m10m\leq 10. We analyze the extreme values for spectral indices for graphs and their small perturbations. Finally, we present the statistical and extreme properties of graphs on m10m\leq 10 vertices.

Keywords: Graph spectrum; spectral index; extreme properties of eigenvalues; distribution of eigenvalues; complete multipartite graphs;

2000 MSC: 05C50 05B20 05C22 15A09 15A18 15B36

1 Introduction

In theoretical chemistry, biology, or statistics, spectral indices and properties of graphs representing the structure of chemical molecules or transition diagrams for finite Markov chains play an important role (cf. Cvetković [11, 12], Brouwer and Haemers [8] and references therein). In the past decades, various graph energies and indices have been proposed and analyzed. For example, the sum of absolute values of eigenvalues is called the matching energy index (cf. Chen and Liu [29]), the maximum of the absolute values of the least positive and largest negative eigenvalue is related to the HOMO-LUMO index (see Mohar [34, 35], Li et al. [30], Jaklić et al. [26], Fowler et al. [20]), their difference is related to the HOMO-LUMO separation gap (cf. Gutman and Rouvray [22], Li et al. [30], Zhang and An [45], Fowler et al. [19]).

The spectrum σ(GA)σ(A)\sigma(G_{A})\equiv\sigma(A) of a simple nonoriented connected graph GAG_{A} on mm vertices is given by the eigenvalues of its adjacency matrix AA:

λmaxλ1λ2λmλmin.\lambda_{max}\equiv\lambda_{1}\geq\lambda_{2}\geq\dots\geq\lambda_{m}\equiv\lambda_{min}.

For a simple graph (without loops and multiple edges) we have Aii=0A_{ii}=0, and so i=1mλi=trace(A)=0\sum_{i=1}^{m}\lambda_{i}=trace(A)=0. Hence λ1>0,λm<0\lambda_{1}>0,\lambda_{m}<0.

In what follows, we shall denote λ+(A)\lambda_{+}(A), and λ(A)\lambda_{-}(A) the least positive and largest negative eigenvalues of a symmetric matrix AA having positive and negative real eigenvalues. Let us denote by Λgap(A)=λ+(A)λ(A)\Lambda^{gap}(A)=\lambda_{+}(A)-\lambda_{-}(A) and Λind(A)=max(|λ+(A)|,|λ(A)|)\Lambda^{ind}(A)=\max(|\lambda_{+}(A)|,|\lambda_{-}(A)|) the spectral gap and the spectral index of a symmetric matrix AA. Furthermore, we define the spectral power Λpow(A)=k=1m|λk|\Lambda^{pow}(A)=\sum_{k=1}^{m}|\lambda_{k}|. Clearly, all three indices Λgap,Λind\Lambda^{gap},\Lambda^{ind}, and Λpow\Lambda^{pow} depend on positive σ+(A)={λσ(A),λ>0}\sigma_{+}(A)=\{\lambda\in\sigma(A),\lambda>0\}, and negative σ(A)={λσ(A),λ<0}\sigma_{-}(A)=\{\lambda\in\sigma(A),\lambda<0\} parts of the spectrum of the matrix AA. In fact, λ+(A)=minσ+(A),λ(A)=maxσ(A)\lambda_{+}(A)=\min\sigma_{+}(A),\ \lambda_{-}(A)=\max\sigma_{-}(A), and Λpow(A)=λσ+(A)λλσ(A)λ\Lambda^{pow}(A)=\sum_{\lambda\in\sigma_{+}(A)}\lambda-\sum_{\lambda\in\sigma_{-}(A)}\lambda.

In the past decades, various concepts of introducing inverses of graphs based on inversion of the adjacency matrix have been proposed. In general, the inverse of the adjacency matrix does not need to define a graph again because it may contain negative elements (cf. [23]). Godsil [21] proposed a successful approach to overcome this difficulty, which defined a graph to be (positively) invertible if the inverse of its nonsingular adjacency matrix is diagonally similar (cf. [44]) to a nonnegative integral matrix representing the adjacency matrix of the inverse graph in which positive labels determine edge multiplicities. In the papers [36, 37], Pavlíková and Ševčovič extended this notion to a wider class of graphs by introducing the concept of negative invertibility of a graph.

In chemical applications, the spectral gap Λgap\Lambda^{gap} of a structural graph of a molecule is related to the so-called HOMO-LUMO energy separation gap of the energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). Following Hückel’s molecular orbital method [25], eigenvalues of a graph that describes an organic molecule are related to the energies of molecular orbitals (see also Streitwieser [42, Chapter 5.1]). Finally, according Aihara [1, 2], it is energetically unfavorable to add electrons to a high-lying LUMO orbital. Hence, a larger HOMO-LUMO gap implies a higher kinetic stability and low chemical reactivity of a molecule. Furthermore, the HOMO-LUMO energy gap generally decreases with the number of vertices in the structural graph (cf. [3]).

In this paper, we analyze the extreme and statistical properties of the spectrum of all simple connected graphs. It includes the analysis of maximal and minimal eigenvalues, as well as indices such as, e.g., spectral gap, spectral index, and the power of spectrum. We analyze graphs that attain extreme values of various indices in the class of all simple connected graphs, as well as in the class of graphs that are not complete multipartite graphs. We also present results on the density of spectral gap indices and its nonpersistency with respect to small perturbations of the underlying graph. We show that a small change in the set set of edges may result in a significant change of the spectral gap or spectral index. We also present a statistical and numerical analysis of indices of graphs of order m10m\leq 10.

The paper is organized as follows. In Section 2 we first recall the known results on extreme values of maximal and minimal eigenvalues of adjacency matrices. We also report the number of all simple connected graphs due to McKay [33]. Next, we analyze the extreme values for indices for completed multipartite graphs and their small perturbations. In Section 3 we focus our attention on the statistical and extreme properties of graphs on m10m\leq 10 vertices.

2 Extreme properties of indices

Refer to caption
Figure 1: The numbers cmc_{m} of all simple connected as a function of number of vertices (blue solid line), and its approximation by means of the approximation formula (1) (red dashed line).

Denote by cmc_{m} the number of simple non-isomorphic connected graphs on mm vertices. According to the McKay’s list of all simple connected graphs [33] the numbers cm,m10c_{m},m\leq 10, are summarized in Table 1.

Table 1: Numbers of all simple connected graphs on m10m\leq 10 vertices.
mm 22 33 44 55 66 77 88 99 1010
total # 11 22 66 2121 112112 853853 1111711117 261080261080 1171657111716571

Although there exists an approximation formula for the number of labelled simple connected graphs of the given order mm and number of edges (cf. Bender, Canfield, and McKay [6]) for small values of mm the number cmc_{m} can be approximated by the following compact the quadratic exponential function:

cmω010ω1(m9)+ω2(m9)2,whereω0=261080,ω1=1.4,ω2=0.09.c_{m}\approx\omega_{0}10^{\omega_{1}(m-9)+\omega_{2}(m-9)^{2}},\quad\text{where}\ \omega_{0}=261080,\ \ \omega_{1}=1.4,\ \ \omega_{2}=0.09. (1)

This formula is exact for m=9m=9 and gives good approximation results for other orders m10m\leq 10 (see Fig. 1).

Recall the following well-known facts: the maximal value of λmax=λ1\lambda_{max}=\lambda_{1} over all simple connected graphs on the mm vertices is equal to m1m-1, and it is attained by the complete graph KmK_{m}. The minimal value of λmax\lambda_{max} is equal to 2cos(π/(m+1))2\cos(\pi/(m+1)), and it is attained for the path graph PmP_{m}. Furthermore, the lower bound for the minimal eigenvalue λmin=λmm/2m/2\lambda_{min}=\lambda_{m}\geq-\sqrt{\lfloor m/2\rfloor\lceil m/2\rceil} was independently proved in [10, 24, 38]. The lower bound is attained for the complete bipartite graph Km1,m2K_{m_{1},m_{2}} where m1=m/2,m2=m/2m_{1}=\lceil m/2\rceil,m_{2}=\lfloor m/2\rfloor. The maximum value of λmin\lambda_{min} on all simple connected graphs on the mm vertices is equal to 1-1, and it is attained for the complete graph KmK_{m}.

2.1 Indices for complete multipartite graphs and their perturbations

The aim of this section is to analyze indices and their extreme values for simple connected graphs on the mm vertices.

Proposition 1.

Let us denote Km1,,mkK_{m_{1},\dots,m_{k}} the complete multipartite graph where 1m1mk1\leq m_{1}\leq\dots\leq m_{k} denote the sizes of parts, m1++mk=mm_{1}+\dots+m_{k}=m, and k2k\geq 2 is the number of parts. Then the spectrum of the adjacency matrix AA of Km1,,mkK_{m_{1},\dots,m_{k}} satisfies σ(A)[mk,mm/k]\sigma(A)\subseteq[-m_{k},m-m/k]. If mi<mi+1m_{i}<m_{i+1} then there exists a single eigenvalue λ(mi+1,mi)\lambda\in(-m_{i+1},-m_{i}). If mi=mi+1==mi+jm_{i}=m_{i+1}=\dots=m_{i+j} then λ=mi\lambda=-m_{i} is an eigenvalue of AA with multiplicity jj.

Finally, 0<λ+(A)mm/k0<\lambda_{+}(A)\leq m-m/k and m/kλ(A)<0-m/k\leq\lambda_{-}(A)<0. As a consequence, Λgap(A)m,Λind(A)m1\Lambda^{gap}(A)\leq m,\Lambda^{ind}(A)\leq m-1, Λpow(A)2(mm/k)\Lambda^{pow}(A)\leq 2(m-m/k). The equalities for the indices Λgap(A),Λind(A)\Lambda^{gap}(A),\Lambda^{ind}(A) are reached by the complete graph GA=KmG_{A}=K_{m}.

Proof.

The adjacency matrix AA of Km1,,mkK_{m_{1},\dots,m_{k}} has the block form:

A=𝟏𝟏Tdiag(D1,,Dk),A={\bf 1}{\bf 1}^{T}-diag(D_{1},\dots,D_{k}),

where 𝟏=(1,,1)Tm{\bf 1}=(1,\dots,1)^{T}\in\mathbb{R}^{m}, and DiD_{i} is the mi×mim_{i}\times m_{i} matrix consisting of ones. Now, if λ\lambda is a nonzero eigenvalue of AA with an eigenvector x=(x1,,xm)Tx=(x_{1},\dots,x_{m})^{T} then

ααp=λxl,for eachl=μp1+1,,μp,αp=l=1+μp1μpxl,μp=r=1pmr,\alpha-\alpha_{p}=\lambda x_{l},\quad\text{for each}\ \ l=\mu_{p-1}+1,\dots,\mu_{p},\ \quad\alpha_{p}=\sum_{l=1+\mu_{p-1}}^{\mu_{p}}x_{l},\quad\mu_{p}=\sum_{r=1}^{p}m_{r}, (2)

for p=1,,kp=1,\dots,k. Here α=p=1kαp=j=1mxj\alpha=\sum_{p=1}^{k}\alpha_{p}=\sum_{j=1}^{m}x_{j}. For example, if p=1p=1 then j=1m1xj=αm1/(λ+m1)\sum_{j=1}^{m_{1}}x_{j}=\alpha m_{1}/(\lambda+m_{1}) provided that λm1\lambda\not=-m_{1}. Similarly, we can proceed with the remaining parts m2,,mkm_{2},\dots,m_{k}. In the case α=0\alpha=0 we have λ{m1,,mk}\lambda\in\{-m_{1},\dots,-m_{k}\}. In the case α0\alpha\not=0 we conclude λ{m1,,mk}\lambda\not\in\{-m_{1},\dots,-m_{k}\}, and the eigenvalue λ\lambda satisfies the rational equation:

ψ(λ)=1,whereψ(λ)=i=1kmiλ+mi.\psi(\lambda)=1,\quad\text{where}\ \psi(\lambda)=\sum_{i=1}^{k}\frac{m_{i}}{\lambda+m_{i}}. (3)

Conversely, if λ{m1,,mk}\lambda\not\in\{-m_{1},\dots,-m_{k}\} satisfies ψ(λ)=1\psi(\lambda)=1 then it is easy to verify that the nontrivial vector xmx\in\mathbb{R}^{m},

x=(y1,,y1m1times,y2,,y2m2times,,yk,,ykmktimes)T,whereyi=miλ+mi,x=(\underbrace{y_{1},\dots,y_{1}}_{m_{1}\ \text{times}},\underbrace{y_{2},\dots,y_{2}}_{m_{2}\ \text{times}},\dots,\underbrace{y_{k},\dots,y_{k}}_{m_{k}\ \text{times}})^{T},\quad\text{where}\ y_{i}=\frac{m_{i}}{\lambda+m_{i}},

is an eigenvector of AA, i.e. Ax=λxAx=\lambda x.

In what follows, we shall derive necessary bounds on eigenvalues of AA. Suppose to the contrary that λ<mk\lambda<-m_{k} is an eigenvalue of AA. Then λ+miλ+mk<0\lambda+m_{i}\leq\lambda+m_{k}<0 for any i=1,,ki=1,\dots,k, and so ψ(λ)<0<1\psi(\lambda)<0<1. Therefore, λmk\lambda\geq-m_{k} for any eigenvalue λσ(A)\lambda\in\sigma(A). To derive an upper bound for the positive eigenvalue of AA we introduce an auxiliary function ϕ(ξ1,,ξk)=i=1kξiλ+ξi\phi(\xi_{1},\dots,\xi_{k})=\sum_{i=1}^{k}\frac{\xi_{i}}{\lambda+\xi_{i}} where λ>0\lambda>0 is fixed. The function ϕ:k\phi:\mathbb{R}^{k}\to\mathbb{R} is concave. Using the Lagrange function (ξ,μ)=ϕ(ξ1,,ξk)μi=1kξi\mathscr{L}(\xi,\mu)=\phi(\xi_{1},\dots,\xi_{k})-\mu\sum_{i=1}^{k}\xi_{i} it is easy to verify that ϕ\phi achieves the unique constrained maximum in the set {ξk,i=1kξi=m}\{\xi\in\mathbb{R}^{k},\sum_{i=1}^{k}\xi_{i}=m\} at the point ξ^=(m/k,,m/k)T\hat{\xi}=(m/k,\dots,m/k)^{T}. Therefore, for any λ>0\lambda>0 we have

ψ(λ)=i=1kmiλ+mi=ϕ(m1,,mk)ϕ(m/k,,m/k)=mλ+m/k.\psi(\lambda)=\sum_{i=1}^{k}\frac{m_{i}}{\lambda+m_{i}}=\phi(m_{1},\dots,m_{k})\leq\phi(m/k,\dots,m/k)=\frac{m}{\lambda+m/k}.

If λ>0\lambda>0 is a positive eigenvalue of AA then ψ(λ)=1\psi(\lambda)=1 and so λ+m/km\lambda+m/k\leq m, that is, 0<λmm/k0<\lambda\leq m-m/k. Therefore, σ(A)[mk,mm/k]\sigma(A)\subset[-m_{k},m-m/k].

In the trivial case of an equipartite graph Km1,,mkK_{m_{1},\dots,m_{k}} with m1==mk=m/km_{1}=\dots=m_{k}=m/k we obtain λ(A)mk=m/k\lambda_{-}(A)\geq-m_{k}=-m/k and λ+(A)mm/k\lambda_{+}(A)\leq m-m/k. Thus, Λgapm\Lambda^{gap}\leq m, and Λindmm/km1\Lambda^{ind}\leq m-m/k\leq m-1. This estimate also follows from the results of [17] and [15]. Therefore, for any 1l<k1\leq l<k we conclude that Λgap(A)=λ+(A)λ(A)mm/k(m/k)=m\Lambda^{gap}(A)=\lambda_{+}(A)-\lambda_{-}(A)\leq m-m/k-(-m/k)=m. Similarly, Λind(A)m1\Lambda^{ind}(A)\leq m-1.

Now, consider a non-equipartite graph Km1,,mkK_{m_{1},\dots,m_{k}} with m1==ml<ml+1mkm_{1}=\dots=m_{l}<m_{l+1}\leq\dots\leq m_{k} where 1l<k1\leq l<k. Suppose that l=1l=1, that is, 1m1<m2mk1\leq m_{1}<m_{2}\leq\dots\leq m_{k}. The function ψ\psi is strictly decreasing in the interval (m2,m1)(-m_{2},-m_{1}) with infinite limits ±\pm\infty when λm2\lambda\to-m_{2} and λm1\lambda\to-m_{1}, respectively. Therefore, there exists a unique eigenvalue λ(m2,m1)\lambda\in(-m_{2},-m_{1}) of the matrix AA. We have m1+(k1)m2i=1kmi=mm_{1}+(k-1)m_{2}\leq\sum_{i=1}^{k}m_{i}=m. Define λ~=m1/km2(k1)/k\tilde{\lambda}=-m_{1}/k-m_{2}(k-1)/k. Then λ~m/k\tilde{\lambda}\geq-m/k. In what follows we shall prove that ψ(λ~)1\psi(\tilde{\lambda})\geq 1. The function ξξ/(λ~+ξ)\xi\mapsto\xi/(\tilde{\lambda}+\xi) decreases for ξ>λ~\xi>-\tilde{\lambda}. Therefore

ψ(λ~)\displaystyle\psi(\tilde{\lambda}) \displaystyle\geq m1λ~+m1+(k1)m2λ~+m2=kk1m1m2m1+k(k1)m1m2m1\displaystyle\frac{m_{1}}{\tilde{\lambda}+m_{1}}+(k-1)\frac{m_{2}}{\tilde{\lambda}+m_{2}}=-\frac{k}{k-1}\frac{m_{1}}{m_{2}-m_{1}}+k(k-1)\frac{m_{1}}{m_{2}-m_{1}}
=\displaystyle= kk1(k1)2m2m1m2m1kk1>1,\displaystyle\frac{k}{k-1}\frac{(k-1)^{2}m_{2}-m_{1}}{m_{2}-m_{1}}\geq\frac{k}{k-1}>1,

because k2k\geq 2. Since ψ\psi is strictly decreasing in the interval (m2,m1)(-m_{2},-m_{1}) we have m/kλ~<λ-m/k\leq\tilde{\lambda}<\lambda because ψ(λ)=1\psi(\lambda)=1.

In the case l2l\geq 2 we can apply a simple perturbation argument. Indeed, let us perturb the adjacency matrix AA by a small parameter 0<ε10<\varepsilon\ll 1 as follows:

Aε=𝟏𝟏Tdiag((1ε)D1,D2,,Dl1,(1+ε)Dl,Dl+1,,Dk).A^{\varepsilon}={\bf 1}{\bf 1}^{T}-diag((1-\varepsilon)D_{1},D_{2},\dots,D_{l-1},(1+\varepsilon)D_{l},D_{l+1},\dots,D_{k}).

It corresponds to the perturbation m1ε=(1ε)m1,mlε=(1+ε)mlm_{1}^{\varepsilon}=(1-\varepsilon)m_{1},m_{l}^{\varepsilon}=(1+\varepsilon)m_{l}. All remaining mim_{i} remain unchanged for i1i\not=1 and ili\not=l. Then for the corresponding perturbed function ψε\psi^{\varepsilon} there exists a solution λε(m1ε,m1)\lambda^{\varepsilon}\in(m_{1}-\varepsilon,m_{1}) of the equation ψε(λε)=1\psi^{\varepsilon}(\lambda^{\varepsilon})=1. Since the spectrum of AεA^{\varepsilon} depends continuously on the parameter ε0\varepsilon\to 0, we see that λελ=m1==ml\lambda^{\varepsilon}\to\lambda=-m_{1}=\dots=-m_{l} is an eigenvalue of the graph GAG_{A} provided that l2l\geq 2. In this case λ=m1m/k\lambda=-m_{1}\geq-m/k.

A complete multipartite graph GA=Km1,m2,,mkG_{A}=K_{m_{1},m_{2},\dots,m_{k}} has exactly one positive eigenvalue λ1>0\lambda_{1}>0 (cf. Smith [14]). Since i=1mλi=0\sum_{i=1}^{m}\lambda_{i}=0 we have Λpow(A)=i=1m|λi|=2λ12(mm/k)\Lambda^{pow}(A)=\sum_{i=1}^{m}|\lambda_{i}|=2\lambda_{1}\leq 2(m-m/k). The spectrum of the complete graph KmK_{m} consists of eigenvalues m1m-1, and 1-1 with multiplicity m1m-1. Therefore, Λgap=m,Λind=m1\Lambda^{gap}=m,\Lambda^{ind}=m-1, as claimed. ∎

Remark 1.

The main idea of the proof of Proposition 1 is a non-trivial generalization of the interlacing theorem [17, Theorem 1] due to Esser and Harary. It is based on a solution λ\lambda to the dispersion equation (3), that is ψ(λ)=1\psi(\lambda)=1 (see [17, Eq. (9)]). In [17, Corollary 1] they showed that σ(A)[mk,mm1]\sigma(A)\subseteq[-m_{k},m-m_{1}]. Because km1i=1kmi=mkm_{1}\leq\sum_{i=1}^{k}m_{i}=m, we obtain mm/kmm1m-m/k\leq m-m_{1}. Using the concavity of the function ϕ:k\phi:\mathbb{R}^{k}\to\mathbb{R} and the constrained optimization argument, we were able to improve this estimate. We derived the estimate σ(A)[mk,mm/k]\sigma(A)\subseteq[-m_{k},m-m/k] which yields optimal bounds Λgapm,Λindm1\Lambda^{gap}\leq m,\Lambda^{ind}\leq m-1 derived in Proposition 1. Furthermore, we introduced a novel analytic perturbation technique to handle the case when the sizes m1==mlm_{1}=\dots=m_{l} of parts coincide.

Remark 2.

It follows from the proof of Proposition 1 that λ\lambda is an eigenvalue of AA if and only if the vector z=(α1,,αk)Tkz=(\alpha_{1},\dots,\alpha_{k})^{T}\in\mathbb{R}^{k} (see (2)) is an eigenvector of the k×kk\times k matrix 𝒜\mathscr{A}, i.e. 𝒜z=λz\mathscr{A}z=\lambda z, where 𝒜ij=mi\mathscr{A}_{ij}=m_{i} for iji\not=j, 𝒜ii=0\mathscr{A}_{ii}=0.

As a consequence, the spectrum of the complete bipartite graph Km1,m2K_{m_{1},m_{2}} consists of m1+m22m_{1}+m_{2}-2 zeros and ±m1m2\pm\sqrt{m_{1}m_{2}}. Therefore, Λgap(Km1,m2)=Λpow(Km1,m2)=2m1m2\Lambda^{gap}(K_{m_{1},m_{2}})=\Lambda^{pow}(K_{m_{1},m_{2}})=2\sqrt{m_{1}m_{2}}, and Λind(Km1,m2)=m1m2\Lambda^{ind}(K_{m_{1},m_{2}})=\sqrt{m_{1}m_{2}}. Furthermore, if mm is even, then Λgap(Km/2,m/2)=m=Λgap(Km)\Lambda^{gap}(K_{m/2,m/2})=m=\Lambda^{gap}(K_{m}), i.e., the complete bipartite graph Km/2,m/2K_{m/2,m/2} as well as the complete graph KmK_{m} maximize the spectral gap Λgap\Lambda^{gap}. The smallest example is the complete graph K4K_{4} with eigenvalues {3,1,1,1}\{3,-1,-1,-1\} and the circle C4K2,2C_{4}\equiv K_{2,2} with eigenvalues {2,0,0,2}\{2,0,0,-2\} that yields the same maximum value of Λgap=4\Lambda^{gap}=4.

Similarly, one can derive the equation for spectrum of the complete tripartite graph Km1,m2,m3K_{m_{1},m_{2},m_{3}}. It leads to the following depressed cubic equation λ3+rλ+s=0\lambda^{3}+r\lambda+s=0 with r=(m1m2+m2m3+m1m3),s=2m1m2m3r=-(m_{1}m_{2}+m_{2}m_{3}+m_{1}m_{3}),s=-2m_{1}m_{2}m_{3}. However, the discriminant Δ=(4r3+27s2)\Delta=-(4r^{3}+27s^{2}) is positive for a non-equipartite graph, and there are three real roots of the depressed cubic. With regard to Galois theory, roots cannot be expressed by an algebraic expression, and Cardano’s formula leads to ”casus irreducibilis”.

Proposition 2.

Let us consider the class of all simple connected graphs on mm vertices. The following statements regarding the indices Λgap,Λind\Lambda^{gap},\Lambda^{ind} and Λpow\Lambda^{pow} hold.

  • a)

    If GAG_{A} is not a complete multipartite graph of order mm, then Λgap(A)m1,Λind(A)m/2\Lambda^{gap}(A)\leq m-1,\Lambda^{ind}(A)\leq m/2 for mm even, and Λgap(A)m3/2,Λind(A)m21/2\Lambda^{gap}(A)\leq m-3/2,\Lambda^{ind}(A)\leq\sqrt{m^{2}-1}/2 for mm odd.

  • b)

    The maximum value of Λpow\Lambda^{pow} on the m7m\leq 7 vertices is equal to 2m22m-2, and it is attained for the complete graph KmK_{m}. For m=7m=7 there are two maximizing graphs with Λpow=12\Lambda^{pow}=12 - the complete graph K7K_{7} and the noncomplete graph shown in Fig. 4. Starting m8m\geq 8 the maximal Λpow\Lambda^{pow} is attained by noncomplete graphs depicted in Fig. 5 for 8m108\leq m\leq 10.

Proof.

According to Smith [14], a simple connected graph has exactly one positive eigenvalue (i.e. λ2(A)0\lambda_{2}(A)\leq 0) if and only if it is a complete multipartite graph Km1,,mkK_{m_{1},\dots,m_{k}} where 1m1mk1\leq m_{1}\leq\dots\leq m_{k} denotes the sizes of parts, m1++mk=mm_{1}+\dots+m_{k}=m, and k2k\geq 2 is the number of parts (see [14, Theorem 6.7]).

To prove a), let us consider a graph GAG_{A} different from any complete multipartite graph Km1,,mkK_{m_{1},\dots,m_{k}}. Therefore, λ2(A)>0\lambda_{2}(A)>0. We combine this information with the result due to D. Powers regarding the second largest eigenvalue λ2(A)\lambda_{2}(A). According to [38] (see also [39], [40]), for a simple connected graph GAG_{A} on mm vertices we have the following estimate for the second largest eigenvalue λ2(A)\lambda_{2}(A):

1λ2(A)m/21-1\leq\lambda_{2}(A)\leq\lfloor m/2\rfloor-1

(see also Cvetković and Simić [13]). Since λ2(A)>0\lambda_{2}(A)>0 we have 0<λ+(A)λ2(A)m/210<\lambda_{+}(A)\leq\lambda_{2}(A)\leq\lfloor m/2\rfloor-1, and m/2m/2λmin(A)λ(A)<0-\sqrt{\lfloor m/2\rfloor\lceil m/2\rceil}\leq\lambda_{min}(A)\leq\lambda_{-}(A)<0. Hence the spectral gap Λgap=λ+(A)λ(A)m/2m/2+m/21\Lambda^{gap}=\lambda_{+}(A)-\lambda_{-}(A)\leq\sqrt{\lfloor m/2\rfloor\lceil m/2\rceil}+\lfloor m/2\rfloor-1. If mm is even, it leads to the estimate Λgapm1\Lambda^{gap}\leq m-1. If mm is odd, then it is easy to verify Λgapm3/2\Lambda^{gap}\leq m-3/2. Analogously, Λindm/2\Lambda^{ind}\leq m/2 if mm is even, and Λindm21/2\Lambda^{ind}\leq\sqrt{m^{2}-1}/2 if mm is odd.

The part b) is contained in Section 3 dealing with statistical properties of eigenvalue indices. ∎

Recall that for the complete bipartite graph Km,mK_{m,m} the spectrum consists of zeros and ±m\pm m. As a consequence limmΛgap(Km,m)=\lim_{m\to\infty}\Lambda^{gap}(K_{m,m})=\infty. The next result shows that a small change in a large graph Km,mK_{m,m} caused by the removal of a single edge may result in a huge change in the spectral gap.

Proposition 3.

Let us denote by Km,meK_{m,m}^{-e} the bipartite noncomplete graph constructed from the complete bipartite graph Km,mK_{m,m} by deleting exactly one edge. Then its spectrum consists of 2m42m-4 zeros and four real eigenvalues

λ±,±=±(1m±m2+2m3)/2.\lambda^{\pm,\pm}=\pm\left(1-m\pm\sqrt{m^{2}+2m-3}\right)/2. (4)

For the spectral gap we have Λgap(Km,me)=1m+m2+2m3\Lambda^{gap}(K_{m,m}^{-e})=1-m+\sqrt{m^{2}+2m-3}, and

212/(m+1)<Λgap(Km,me)<211/m.2\sqrt{1-2/(m+1)}<\Lambda^{gap}(K_{m,m}^{-e})<2\sqrt{1-1/m}.

As a consequence, limmΛgap(Km,me)=2\lim_{m\to\infty}\Lambda^{gap}(K_{m,m}^{-e})=2.

Proof.

Without loss of generality, we may assume that the adjacency matrix AA of the graph Km,meK_{m,m}^{-e} has the form

A=(0𝟏𝟏T𝟏𝟏t0)(0e1)(e1,0)(e10)(0,e1),A=\left(\begin{array}[]{cc}0&\mathbf{1}\mathbf{1}^{T}\\ \mathbf{1}\mathbf{1}^{t}&0\end{array}\right)-\left(\begin{array}[]{c}0\\ e_{1}\end{array}\right)(e_{1},0)-\left(\begin{array}[]{c}e_{1}\\ 0\end{array}\right)(0,e_{1}),

where 𝟏=(1,,1)T,e1=(1,0,,0)Tm\mathbf{1}=(1,\dots,1)^{T},e_{1}=(1,0,\dots,0)^{T}\in\mathbb{R}^{m}. Assume that λ\lambda is an eigenvalue of AA, and (0,0)(x,y)m×m(0,0)\not=(x,y)\in\mathbb{R}^{m}\times\mathbb{R}^{m} is an eigenvector. Denote α=i=1mxi,β=i=1myi\alpha=\sum_{i=1}^{m}x_{i},\ \beta=\sum_{i=1}^{m}y_{i}. Then

βy1=λx1,αx1=λy1,β=λxi,α=λyi,i=2,,m.\beta-y_{1}=\lambda x_{1},\quad\alpha-x_{1}=\lambda y_{1},\quad\beta=\lambda x_{i},\quad\alpha=\lambda y_{i},\quad i=2,\dots,m.

Assuming λ=±1\lambda=\pm 1 leads to an obvious contradiction, as it implies α=β=0\alpha=\beta=0, and x=0,y=0x=0,y=0. The matrix AA has zero eigenvalue λ=0\lambda=0, with 2(m1)2(m-1) dimensional eigenspace {(x,y)m×m,x1=y1=0}\{(x,y)\in\mathbb{R}^{m}\times\mathbb{R}^{m},x_{1}=y_{1}=0\}. Therefore, for λ±1,0\lambda\not=\pm 1,0 we have x1=(αβλ)/(1λ2),y1=(βαλ)/(1λ2)x_{1}=(\alpha-\beta\lambda)/(1-\lambda^{2}),\ y_{1}=(\beta-\alpha\lambda)/(1-\lambda^{2}), and x2=β/λ,yi=α/λ,,i=2,,mx_{2}=\beta/\lambda,y_{i}=\alpha/\lambda,,\quad i=2,\dots,m. It results in a system of two linear equations for α,β\alpha,\beta:

α=m1λβ+αβλ1λ2,β=m1λα+βαλ1λ2,\alpha=\frac{m-1}{\lambda}\beta+\frac{\alpha-\beta\lambda}{1-\lambda^{2}},\quad\beta=\frac{m-1}{\lambda}\alpha+\frac{\beta-\alpha\lambda}{1-\lambda^{2}},

which has a non-trivial solution (α,β)(0,0)(\alpha,\beta)\not=(0,0) provided that λ±1,0,\lambda\not=\pm 1,0, is a solution of the following dispersion equation:

(11λ21)2(m1λλ1λ2)2=0.\left(\frac{1}{1-\lambda^{2}}-1\right)^{2}-\left(\frac{m-1}{\lambda}-\frac{\lambda}{1-\lambda^{2}}\right)^{2}=0.

After rearranging terms, λ\lambda is a solution of the cubic equation

±λ3+mλ2m+1=0,\pm\lambda^{3}+m\lambda^{2}-m+1=0,

having roots 1\mp 1 (which are not eigenvalues of AA), and four other roots λ±,±\lambda^{\pm,\pm} given as in (4), as claimed. The rest of the proof easily follows. ∎

A similar property to the result of Proposition 3 regarding indices can be observed when adding one edge to a complete bipartite graph, that is, destroying the bipartiteness of the original complete bipartite graph by small perturbation.

Proposition 4.

Let us denote by GA=Km,m+eG_{A}=K_{m,m}^{+e} a graph of the order 2m2m constructed from the complete bipartite graph Km,mK_{m,m} by adding exactly one edge to the first part. Then its spectrum consists of 2m42m-4 zeros and four real eigenvalues λ(1),(2),(3),(4)\lambda^{(1),(2),(3),(4)} where λ(4)=λ(A)=1\lambda^{(4)}=\lambda_{-}(A)=-1, and three other roots λ(3)<1<0<λ(2)<λ(1)\lambda^{(3)}<-1<0<\lambda^{(2)}<\lambda^{(1)} solve the cubic equation λ2(1λ)m(m2mλ)=0\lambda^{2}(1-\lambda)-m(m-2-m\lambda)=0. The smallest positive eigenvalue has the form λ+(A)λ(2)=12/m2/m3+O(m4)\lambda_{+}(A)\equiv\lambda^{(2)}=1-2/m-2/m^{3}+O(m^{-4}) as mm\to\infty. As a consequence, limmΛgap(Km,m+e)=2\lim_{m\to\infty}\Lambda^{gap}(K_{m,m}^{+e})=2, and limmΛind(Km,m+e)=1\lim_{m\to\infty}\Lambda^{ind}(K_{m,m}^{+e})=1.

Proof.

It is similar to the proof of the previous Proposition 3. Arguing similarly as before, one can show that λ(4)=1\lambda^{(4)}=-1 is an eigenvalue with multiplicity one. The other nonzero eigenvalues are roots of the cubic equation λ2(1λ)m(m2mλ)=0\lambda^{2}(1-\lambda)-m(m-2-m\lambda)=0 which can be transformed into a depressed cubic equation with a positive discriminant Δ\Delta. Thus, it has three distinct real eigenvalues λ(1),(2),(3)\lambda^{(1),(2),(3)}. Performing the standard asymptotic analysis, we conclude λ+(A)=λ(2)=12/m2/m3+O(m4)\lambda_{+}(A)=\lambda^{(2)}=1-2/m-2/m^{3}+O(m^{-4}) as mm\to\infty, as claimed. ∎

Remark 3.

In [18] it is shown that for a bipartite graph Km1,m2K_{m_{1},m_{2}} of the order m=m1+m2m=m_{1}+m_{2} and the average valency dd of vertices, one has λm/2λ1+m/2d\lambda_{m/2}-\lambda_{1+m/2}\leq\sqrt{d}.

We end this section with the following statement regarding the density of values of the spectral index Λgap\Lambda^{gap} in the class of complete bipartite graphs.

Proposition 5.

For every pair of real numbers 0δ<γ<10\leq\delta<\gamma<1, there exist an order mm and a complete bipartite graph Km1,m2K_{m_{1},m_{2}} of the order m=m1+m2m=m_{1}+m_{2} such that  mγΛgap(Km1,m2)mδm-\gamma\leq\Lambda^{gap}(K_{m_{1},m_{2}})\leq m-\delta.

Proof.

Recall the known fact (see, e.g. [16]) that the set of fractional parts m[m]\sqrt{m}-[\sqrt{m}] of roots of all positive integers mm is dense in the interval [0,1)[0,1). Hence, there exists an integer m2m_{2}, such that δm2[m2]γ\sqrt{\delta}\leq\sqrt{m_{2}}-[\sqrt{m_{2}}]\leq\sqrt{\gamma}. Take m1:=[m2]2m2m_{1}:=[\sqrt{m_{2}}]^{2}\leq m_{2}. Then δm2m1γ\sqrt{\delta}\leq\sqrt{m_{2}}-\sqrt{m_{1}}\leq\sqrt{\gamma}. By squaring and rearranging terms, we obtain (m1+m2)c2m1m2(m1+m2)d(m_{1}+m_{2})-c\leq 2\sqrt{m_{1}m_{2}}\leq(m_{1}+m_{2})-d. Now we take the bipartite graph Km1,m2K_{m_{1},m_{2}}, of order m=m1+m2m=m_{1}+m_{2}. Since Λgap(Km1,m2)=2m1m2\Lambda^{gap}(K_{m_{1},m_{2}})=2\sqrt{m_{1}m_{2}} the claim follows. ∎

2.2 Indices for noncomplete graphs

The purpose of this section is to analyze indices for noncomplete multipartite graphs.

Proposition 6.

If GAG_{A} is a bipartite but not complete bipartite graph, with the average vertex degree dd, and the multiplicity of the zero eigenvalue of the order kk, then

Λgap(GA)2d(m2d)mk2.\Lambda^{gap}(G_{A})\leq 2\sqrt{\frac{d(m-2d)}{m-k-2}}\ . (5)
Proof.

Let GAG_{A} be a bipartite but not complete bipartite graph with adjacency matrix AA having null space of dimension kk. Since GAG_{A} is not complete bipartite, we have km4k\leq m-4. It follows that mm and kk have the same parity, so that mk=2rm-k=2r for some positive integer r2r\geq 2. By bipartiteness of GAG_{A} we may assume that its eigenvalues have the form λ1λ2λr>0=λr+1==λr+k>λrλ2λ1\lambda_{1}\geq\lambda_{2}\geq\ldots\geq\lambda_{r}>0=\lambda_{r+1}=\ldots=\lambda_{r+k}>-\lambda_{r}\geq\ldots\geq-\lambda_{2}\geq-\lambda_{1}, so that λ+=λr\lambda_{+}=\lambda_{r} and λ=λr\lambda_{-}=-\lambda_{r}. The earlier used fact that λ1d\lambda_{1}\geq d trivially implies that

i=1rλi2d2+(r1)λ+2.\sum_{i=1}^{r}\lambda_{i}^{2}\geq d^{2}+(r-1)\lambda_{+}^{2}\ \ . (6)

It is well known that the sum of squares i=1mλi2=trace(A2)=md\sum_{i=1}^{m}\lambda_{i}^{2}=trace(A^{2})=md, where dd is the average valency of vertices of GAG_{A}, that is, md/2md/2 is the number of edges in the graph GAG_{A} (cf. Bapat [5]). Combined with the inequality λ1d\lambda_{1}\geq d used earlier, we obtain

md=2i=1rλi22d2+2(r1)λ+2=2d2+(mk2)λ+2md=2\sum_{i=1}^{r}\lambda_{i}^{2}\geq 2d^{2}+2(r-1)\lambda_{+}^{2}=2d^{2}+(m-k-2)\lambda_{+}^{2} (7)

and evaluation of λ+(A)\lambda_{+}(A) from (7) gives λ+(A)=λ(A)d(m2d)mk2\lambda_{+}(A)=-\lambda_{-}(A)\leq\sqrt{\frac{d(m-2d)}{m-k-2}} which implies the inequality (5) in our statement. ∎

Remark 4.

The estimate (5) is nearly optimal. For example, for the graph Km1,m1eK_{m_{1},m_{1}}^{-e} we have m=2m1m=2m_{1}, d=m11m1d=m_{1}-\frac{1}{m_{1}} and k=m4k=m-4, and (5) for these values gives Λgap(Km1,m1e)214/m2\Lambda^{gap}(K_{m_{1},m_{1}}^{-e})\leq 2\sqrt{1-4/m^{2}}, which is a slightly worse estimate than the one derived in the analysis of the spectrum of Km1,m1eK_{m_{1},m_{1}}^{-e}.

Finally, we show that the maximal (minimal) eigenvalue can increase (decrease) by adding one vertex to the original graph.

Proposition 7.

Assume GAG_{A} is a simple connected graph on the vertices mm with the maximal and minimal eigenvalues λmax(A)\lambda_{max}(A), and λmin(A)\lambda_{min}(A). Then there exists a graph G𝒜G_{\mathscr{A}} on the m+1m+1 vertices constructed from GAG_{A} by adding one vertex connected to each of the vertices GAG_{A} that has the maximal eigenvalue such that

λmax(𝒜)λmax(A)+(λmax(A))2+42.\lambda_{max}(\mathscr{A})\geq\frac{\lambda_{max}(A)+\sqrt{(\lambda_{max}(A))^{2}+4}}{2}.

Similarly, there exists a vertex i0i_{0} of GAG_{A} such that the graph G𝒜G_{\mathscr{A}} on m+1m+1 vertices constructed from GAG_{A} by adding a pendant vertex to the vertex i0i_{0} has the minimal eigenvalues satisfying the estimate

λmin(𝒜)λmin(A)(λmin(A))2+4/m2.\lambda_{min}(\mathscr{A})\leq\frac{\lambda_{min}(A)-\sqrt{(\lambda_{min}(A))^{2}+4/m}}{2}.
Proof.

The sum of all eigenvalues of the symmetric matrix AA is zero because the trace of AA is zero. Hence λmin(A)<0<λmax(A)\lambda_{min}(A)<0<\lambda_{max}(A). Let 𝒜\mathscr{A} be the (m+1)×(m+1)(m+1)\times(m+1) adjacency matrix of the graph G𝒜G_{\mathscr{A}} obtained from GAG_{A} by adding a vertex connected to a subset of vertices of GAG_{A}. Its adjacency matrix 𝒜\mathscr{A} has the block form

𝒜=(AeeT0),\mathscr{A}=\left(\begin{array}[]{cc}A&e\\ e^{T}&0\end{array}\right), (8)

where e=(e1,,em)Te=(e_{1},\dots,e_{m})^{T}, ei{0,1}e_{i}\in\{0,1\}. The maximal eigenvalue λmax(𝒜)\lambda_{max}(\mathscr{A}) can be computed by means of the Rayleigh ratio, i.e.

λmax(𝒜)=maxxm,ξ(xT,ξ)(AeeT0)(xξ)|x|2+ξ2=maxxm,ξxTAx+2(eTx)ξ|x|2+ξ2,\lambda_{max}(\mathscr{A})=\max_{x\in\mathbb{R}^{m},\xi\in\mathbb{R}}\frac{(x^{T},\xi)\left(\begin{array}[]{cc}A&e\\ e^{T}&0\end{array}\right)\left(\begin{array}[]{c}x\\ \xi\end{array}\right)}{|x|^{2}+\xi^{2}}=\max_{x\in\mathbb{R}^{m},\xi\in\mathbb{R}}\frac{x^{T}Ax+2(e^{T}x)\xi}{|x|^{2}+\xi^{2}},

where |x||x| is the Euclidean norm of the vector xx. Let x^\hat{x} be an eigenvector for corresponding to the maximal eigenvalue λmax(A)\lambda_{max}(A), that is, Ax^=λmax(A)x^A\hat{x}=\lambda_{max}(A)\hat{x}. Then

λmax(𝒜)maxξλmax(A)+2(eTx^)ξ1+ξ2=λmax(A)maxξ1+αξ1+ξ2,\lambda_{max}(\mathscr{A})\geq\max_{\xi\in\mathbb{R}}\frac{\lambda_{max}(A)+2(e^{T}\hat{x})\xi}{1+\xi^{2}}=\lambda_{max}(A)\max_{\xi\in\mathbb{R}}\frac{1+\alpha\xi}{1+\xi^{2}},

where α=2(eTx^)/λmax(A)\alpha=2(e^{T}\hat{x})/\lambda_{max}(A). Let us introduce the auxiliary function ψ:\psi:\mathbb{R}\to\mathbb{R}, ψ(ξ)=(1+αξ)/(1+ξ2)\psi(\xi)=(1+\alpha\xi)/(1+\xi^{2}), where α\alpha\in\mathbb{R} is a parameter. Using the first-order necessary condition it is easy to verify that the maximum of the function ψ\psi is attained at ξ=(1+1+α2)/α\xi=(-1+\sqrt{1+\alpha^{2}})/\alpha. As a consequence, we have

maxξ1+αξ1+ξ2=1+1+α22>0.\max_{\xi}\frac{1+\alpha\xi}{1+\xi^{2}}=\frac{1+\sqrt{1+\alpha^{2}}}{2}>0.

Notice that the adjacency matrix contains only nonnegative elements. With regard to the Perron-Frobenius theorem, an eigenvector corresponding to the maximal eigenvalue λmax(A)\lambda_{max}(A) is nonnegative, i.e. x^0\hat{x}\geq 0. Consider the vector e=(1,,1)Te=(1,\dots,1)^{T} consisting of ones. It corresponds to the new vertex connected to all the vertices of GAG_{A}. Then (eTx^)2=(x^1++x^m)2|x^|2=1(e^{T}\hat{x})^{2}=(\hat{x}_{1}+\dots+\hat{x}_{m})^{2}\geq|\hat{x}|^{2}=1 because all x^i0\hat{x}_{i}\geq 0 are nonnegative. Inserting the parameter α2=4(eTx^)2/(λmax(A))24/(λmax(A))2\alpha^{2}=4(e^{T}\hat{x})^{2}/(\lambda_{max}(A))^{2}\geq 4/(\lambda_{max}(A))^{2} we obtain λmax(𝒜)12(λmax(A)+(λmax(A))2+4)\lambda_{max}(\mathscr{A})\geq\frac{1}{2}(\lambda_{max}(A)+\sqrt{(\lambda_{max}(A))^{2}+4}), as claimed.

Similarly, let x¯\bar{x} be the unit eigenvector corresponding to the minimal eigenvalue λmin(A)\lambda_{min}(A), that is, Ax¯=λmin(A)x¯,|x¯|=1A\bar{x}=\lambda_{min}(A)\bar{x},|\bar{x}|=1. Let i0i_{0} be the index such that |x^i0|=maxi|x^i||\hat{x}_{i_{0}}|=\max_{i}|\hat{x}_{i}|. Since |x^|=1|\hat{x}|=1 we have |x^i0|1/m|\hat{x}_{i_{0}}|\geq 1/\sqrt{m}. Assume that the graph G𝒜G_{\mathscr{A}} is constructed from GAG_{A} by adding one vertex connected to the vertex i0i_{0}. That is e=(e1,,em)Te=(e_{1},\dots,e_{m})^{T}, ei0=1e_{i_{0}}=1, and ei=0e_{i}=0 for ii0i\not=i_{0}. Then (eTx^)2=(x^i0)21/m(e^{T}\hat{x})^{2}=(\hat{x}_{i_{0}})^{2}\geq 1/m. Hence

λmin(𝒜)=minxm,ξxTAx+2(eTx)ξ|x|2+ξ2minξλmin(A)+2(eTx¯)ξ1+ξ2=λmin(A)maxξ1+αξ1+ξ2\lambda_{min}(\mathscr{A})=\min_{x\in\mathbb{R}^{m},\xi\in\mathbb{R}}\frac{x^{T}Ax+2(e^{T}x)\xi}{|x|^{2}+\xi^{2}}\leq\min_{\xi\in\mathbb{R}}\frac{\lambda_{min}(A)+2(e^{T}\bar{x})\xi}{1+\xi^{2}}=\lambda_{min}(A)\max_{\xi\in\mathbb{R}}\frac{1+\alpha\xi}{1+\xi^{2}}

because λmin(A)<0\lambda_{min}(A)<0. Here α=2(eTx¯)/λmin(A)\alpha=2(e^{T}\bar{x})/\lambda_{min}(A). Consider the index i0i_{0} for which |xi0||x_{i_{0}}| is maximal. Then (x¯0)21/m(\bar{x}_{0})^{2}\geq 1/m, and

λmin(𝒜)λmin(A)1+1+α22λmin(A)(λmin(A))2+4/m2,\lambda_{min}(\mathscr{A})\leq\lambda_{min}(A)\frac{1+\sqrt{1+\alpha^{2}}}{2}\leq\frac{\lambda_{min}(A)-\sqrt{(\lambda_{min}(A))^{2}+4/m}}{2},

and the proof of the proposition follows. ∎

3 Statistical properties of indices

The purpose of this section is to report statistical results on maximal (minimal) eigenvalues, and indices for the class of all simple connected graphs on m10m\leq 10 vertices. In Table 2 the operators E,σ,𝒮E,\sigma,{\mathcal{S}} and 𝒦{\mathcal{K}} represent the mean value, standard deviation, skewness and kurtosis of the corresponding sets of eigenvalues λmax\lambda_{max}, and λmin\lambda_{min}, respectively. For larger mm the skewness 𝒮(λmax){\mathcal{S}}(\lambda_{max}) approaches zero and the kurtosis 𝒦(λmax){\mathcal{K}}(\lambda_{max}) tends to 33 meaning that the distribution of maximal eigenvalues of all simple connected graphs on the mm vertices becomes normally distributed as mm increases. The skewness 𝒮(λmin)<0{\mathcal{S}}(\lambda_{min})<0 is negative and the kurtosis 𝒦(λmin)>3{\mathcal{K}}(\lambda_{min})>3 meaning that the distribution of minimal eigenvalues of connected graphs on the mm vertices is skewed to the left. It has fat tails (leptokurtic distribution) because it has positive excess kurtosis 𝒦(λmin)3>0{\mathcal{K}}(\lambda_{min})-3>0 as mm increases. We employed the list of all simple connected graphs due to B. McKay which is available at the repository [33]. We calculated the spectra for all graphs and the corresponding indices. Calculating indices for m=10m=10 is a computationally complex task, since the number 1171657111716571 of all simple connected graphs is very large. To our knowledge, a consolidated list of connected nonisomorphic graphs is not available for orders m11m\geq 11.

Table 2: Descriptive statistics of the maximal(minimal) eigenvalues λmax\lambda_{max} (λmin\lambda_{min}), spectral gap Λgap\Lambda^{gap}, spectral index Λind\Lambda^{ind}, and spectral power Λpow\Lambda^{pow} for all simple connected graphs on m10m\leq 10 vertices.
mm 22 33 44 55 66 77 88 99 1010
total # 11 22 66 2121 112112 853853 1111711117 261080261080 1171657111716571
E(λmax)E(\lambda_{max}) 1 1.7071 2.1802 2.6417 3.0582 3.4856 3.9288 4.4001 4.8895
σ(λmax)\sigma(\lambda_{max}) 0 0.4142 0.5228 0.5968 0.6368 0.6562 0.6595 0.6529 0.6471
𝒮(λmax){\mathcal{S}}(\lambda_{max}) - 0 0.5096 0.5171 0.4142 0.2855 0.1536 0.0608 0.0132
𝒦(λmax){\mathcal{K}}(\lambda_{max}) - 1 1.9715 2.6351 2.9901 3.0804 3.0578 3.0313 3.0096
max(λmax)\max(\lambda_{max}) 1 2 3 4 5 6 7 8 9
min(λmax)\min(\lambda_{max}) 1 1.4142 1.6180 1.7321 1.8019 1.8478 1.8794 1.9021 1.9190
E(λmin)E(\lambda_{min}) -1 -1.2071 -1.5655 -1.7911 -2.0302 -2.2264 -2.4191 -2.6018 -2.7756
σ(λmin)\sigma(\lambda_{min}) 0 0.2929 0.3305 0.2981 0.3012 0.2995 0.2994 0.2915 0.2832
𝒮(λmin){\mathcal{S}}(\lambda_{min}) - 0 0.5740 0.2506 -0.4079 -0.5438 -0.4937 -0.4121 -0.3927
𝒦(λmin){\mathcal{K}}(\lambda_{min}) - 1 2.7899 4.2278 4.1917 3.5318 3.3933 3.3626 3.3289
max(λmin)\max(\lambda_{min}) -1 -1 -1 -1 -1 -1 -1 -1 -1
min(λmin)\min(\lambda_{min}) -1 -1.4142 -2 -2.4495 -3 -3.4641 -4 -4.4721 -5
max(Λgap)\max(\Lambda^{gap}) 2 3 4 5 6 7 8 9 10
min(Λgap)\min(\Lambda^{gap}) 2 2.8284 1.2360 1.0806 0.7423 0.6390 0.3468 0.2834 0.1565
max(Λind)\max(\Lambda^{ind}) 1 2 3 4 5 6 7 8 9
min(Λind)\min(\Lambda^{ind}) 1 1.4142 0.6180 0.6180 0.4142 0.3573 0.1826 0.1502 0.0841
max(Λpow)\max(\Lambda^{pow}) 2 4 6 8 10 12 14.3253 17.0600 20
min(Λpow)\min(\Lambda^{pow}) 2 2.8284 3.4642 4.0000 4.4722 4.8990 5.2916 5.6568 6.0000
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m=7m=7                                    m=8m=8                                    m=9m=9

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m=7m=7                                    m=8m=8                                    m=9m=9

Figure 2: Histograms of distribution of maximal (top row) and minimal (bottom row) eigenvalues for all simple connected graphs on 7m97\leq m\leq 9 vertices. For their statistical properties, see Table 2.
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m=7m=7                               m=8m=8                               m=9m=9

Figure 3: Histograms of distribution of Λgap\Lambda^{gap} (top row), Λind\Lambda^{ind} (middle row), and Λpow\Lambda^{pow} (bottom row) for all simple connected graphs on 7m97\leq m\leq 9 vertices. For their statistical properties, see Table 2.
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Figure 4: The noncomplete graph on m=7m=7 vertices with eigenvalues {5,1,1,1,1,1,2}\{5,1,-1,-1,-1,-1,-2\} maximizing the value Λpow=12\Lambda^{pow}=12 in the class of all simple connected graphs of the degree m=7m=7.
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m=8m=8                               m=9m=9                               m=10m=10

Figure 5: noncomplete graphs on 8m108\leq m\leq 10 vertices maximizing Λpow\Lambda^{pow} which is greater than the value =2m2=2m-2 attained by the complete graph KmK_{m}. For values of Λpow\Lambda^{pow} see Table 2.

Interestingly enough, for the values of m7m\leq 7 the maximum value of Λpow\Lambda^{pow} is achieved for the complete graph KmK_{m} with the eigenvalues {m1,1,,1}\{m-1,-1,\dots,-1\} and the maximal value Λpow=2m2\Lambda^{pow}=2m-2. For m=7m=7 there are exactly two graphs with the same maximal value Λpow=12\Lambda^{pow}=12. The noncomplete maximizing graph with eigenvalues {5,1,1,1,1,1,2}\{5,1,-1,-1,-1,-1,-2\} is shown in Fig. 4. Starting from the degree m=8m=8 the maximal value of Λpow\Lambda^{pow} is attained for noncomplete graphs shown in Fig. 5. In Fig. 6 we show graphs on 5m105\leq m\leq 10 minimizing Λgap\Lambda^{gap}. Path graphs PmP_{m} minimize Λgap\Lambda^{gap} and Λind\Lambda^{ind} for m=2,3,4m=2,3,4 (see Table 2). In Fig. 7 we show graphs on m=6,7,9,10m=6,7,9,10 minimizing Λind\Lambda^{ind}. For m=5,8m=5,8 the minimizing graphs are the same as those for Λgap\Lambda^{gap} shown in Fig. 7 (see Table 2).

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m=5m=5                               m=6m=6                               m=7m=7

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m=8m=8                               m=9m=9                               m=10m=10

Figure 6: Graphs on 5m105\leq m\leq 10 minimizing Λgap\Lambda^{gap}. For values of Λpow\Lambda^{pow} see Table 2.
Remark 5.

According to Caporossi et al. [9, Theorem 2], for a general simple connected graph GAG_{A} we have Λpow(GA)2m1\Lambda^{pow}(G_{A})\geq 2\sqrt{m-1}. The unique minimal value of Λpow=2m1\Lambda^{pow}=2\sqrt{m-1} is attained by the star graph SmKm1,1S_{m}\equiv K_{m-1,1}. For related results, we refer to Stanic [41, (2.11), p. 33] and McClelland [32].

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m=6m=6                       m=7m=7                       m=9m=9                       m=10m=10

Figure 7: Graphs on 5m105\leq m\leq 10 minimizing Λind\Lambda^{ind}. For values of Λpow\Lambda^{pow} see Table 2.

4 Conclusions

In this paper we analyzed the spectral properties of all simple connected graphs. We focus our attention to the class of graphs which are complete multipartite graphs. We also present results on density of spectral gap indices and its nonpersistency with respect to small perturbations of the underlying graph. We also analyzed the spectral properties of graphs different from those of complete multipartite graphs. We presented statistical and numerical analysis of the indices Λgap,Λind\Lambda^{gap},\Lambda^{ind}, and Λpow\Lambda^{pow} of graphs of order m10m\leq 10.

Acknowledgments

Support of the Slovak Research and Development Agency under the projects APVV-19-0308 (SP, JS), and APVV-20-0311 (DS) is kindly acknowledged.

References

  • [1] J. I. Aihara, Reduced HOMO-LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons, J. Phys. Chem. A, 103 (1999), 7487–7495.
  • [2] J. I. Aihara, Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes, Theor. Chem. Acta, 102 (1999), 134–138.
  • [3] N. C. Bacalis and A. D. Zdetsis, Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian, based on ab-initio results, J. Math. Chem., 26 (2009), 962–970.
  • [4] R. B. Bapat, and E. Ghorbani, Inverses of triangular matrices and bipartite graphs, Linear Algebra and its Applications 447 (2014), 68-73.
  • [5] R. B. Bapat, Graphs and matrices. Universitext. Springer, London; Hindustan Book Agency, New Delhi, 2010, 171 pp.
  • [6] E. A. Bender, E. R. Canfield, and B. D. McKay, The asymptotic number of labeled connected graphs with a given number of vertices and edges, Random Structures and Algorithms, 1 (1990), 127-169.
  • [7] A. Ben-Israel, T.N.E. Greville, Generalized Inverses: Theory and Applications, CMS Books Math., Springer, 2003.
  • [8] Brouwer, A., Haemers, W., Spectra of graphs. Universitext. Springer, New York, 2012. xiv+250 pp. ISBN: 978-1-4614-1938-9
  • [9] G. Caporossi, D. Cvetković , I. Gutman, P. Hansen, Variable neighborhood search for extremal graphs.2. Finding graphs with extremal energy, J. Chem. Inf. Comput. Sci. 39 (1999) 984–996.
  • [10] G. Constantine, Lower bounds on the spectra of symmetric matrices with non-negative entries, Linear Algebra Appl. 65 (1965), 171–178.
  • [11] D. Cvetković, M. Doob, and H. Sachs, Spectra of graphs - Theory and application, Deutscher Verlag der Wissenchaften, Berlin, 1980; Academic Press, New York, 1980.
  • [12] D. Cvetković, P. Hansen and V. Kovačevič-Vučič, On some interconnections between combinatorial optimization and extreme graph theory, Yugoslav Journal of Operations Research, 14 (2004), 147–154.
  • [13] D. Cvetković, and S. Simić, The second largest eigenvalue of a graph (a survey). Filomat 9 (1995), 449-472.
  • [14] D. Cvetković, M. Doob and H. Sachs, Spectra of graphs - Theory and application, 3rd Ed., Heidelberg-Leipzig, 1995.
  • [15] C. Delorme, Eigenvalues of complete multipartite graphs, Discrete Math. 312 (2012), 2532–2535.
  • [16] N. D. Elkies and C. T. McMullen. Gaps in n\sqrt{n} mod 1 and ergodic theory, Duke Math. J. 123 (2004) 1, 95–139.
  • [17] F. Esser and F. Harary, On the spectrum of a complete multipartite graph, Europ. J. Combin. 1 (1980), 211–218.
  • [18] P. Fowler and T. Pisanski, HOMO-LUMO maps for chemical graphs, MATCH 64 (2010), 373–390.
  • [19] P. W. Fowler, P. Hansen, G. Caporosi and A. Soncini, Polyenes with maximum HOMO-LUMO gap, Chemical Physics Letters, 342 (2001), 105–112.
  • [20] P. V. Fowler, HOMO-LUMO maps for chemical graphs, MATCH Commun. Math. Comput. Chem., 64 (2010), 373–390.
  • [21] C. D. Godsil, Inverses of Trees, Combinatorica 5 (1985), 33–39.
  • [22] I. Gutman and D.H. Rouvray, An Aproximate TopologicaI Formula for the HOMO-LUMO Separation in Alternant Hydrocarboons, Chemical-Physic Letters, 72 (1979), 384–388.
  • [23] F. Harary, and H. Minc, Which non-negative matrices are self-inverse? Math. Mag. (Math. Assoc. of America) 49 (1976) 2, 91–92.
  • [24] Y. Hong, Bound of eigenvalues of a graph, Acta Math. Appl. Sinica 432 (1988), 165–168.
  • [25] E. Hückel, Quantentheoretische Beiträge zum Benzolproblem, Zeitschrift für Physik, 30 (1931), 204–286.
  • [26] G. Jaklić, HL-index of a graph, Ars Mathematica Contemporanea, 5 (2012), 99–105.
  • [27] S. J. Kirkland, and S. Akbari, On unimodular graphs, Linear Algebra and its Applications 421 (2007), 3–15.
  • [28] S. J. Kirkland, and R. M. Tifenbach, Directed intervals and the dual of a graph, Linear Algebra and its Applications 431 (2009), 792–807.
  • [29] Lin Chen and Jinfeng Liu, extreme values of matching energies of one class of graphs, Applied Mathematics and Computation, 273 (2016), 976–992.
  • [30] Xueliang Li, Yiyang Li, Yongtang Shi and I. Gutman, Note on the HOMO-LUMO index of graphs, MATCH Commun. Math. Comput. Chem., 70 (2013), 85–96.
  • [31] X. Li, Y. Li, Y. Shi and I. Gutman, Note on the HOMO-LUMO index of graphs, MATCH 70 (2013), 85–96
  • [32] B. J. McClelland, Properties of the latent roots of a matrix: The estimation of π\pi-electron energies. J. Chem. Phys., 54 (1971), 640–643.
  • [33] B. McKay, Combinatorial Data, Available online Nov/2022
    http://users.cecs.anu.edu.au/ bdm/data/graphs.html
  • [34] B. Mohar, Median eigenvalues of bipartite planar graphs, MATCH Commun. Math. Comput. Chem. 70 (2013), 79–84.
  • [35] M. Mohar, Median eigenvalues and the HOMO-LUMO index of graphs, Journal of Combinatorial Theory, Series B, 112 (2015), 78–92.
  • [36] S. Pavlíková, and D. Ševčovič, On a construction of integrally invertible graphs and their spectral properties, Linear Algebra and its Applications, 532 (2017), 512–533.
  • [37] S. Pavlíková, and D. Ševčovič, On the Moore-Penrose pseudo-inversion of block symmetric matrices and its application in the graph theory, Linear Algebra and its Applications, 673 (2023), 280-303.
  • [38] D. L. Powers, Graph partitioning by eigenvectors, Linear Algebra Appl. 101 (1988), 121–133.
  • [39] D. Powers: Structure of a matrix according to its second eigenvector. Current trends in matrix theory, Proc. 3rd Conf., Auburn/Ala. 1986, 261-265 (1987).
  • [40] D. Powers: Bounds on graph eigenvalues. Linear Algebra Appl. 117, 1-6 (1989).
  • [41] Z. Stanič, Inequalities for Graph Eigenvalues, LMS Lect. Notes Ser. 423, Cambridge Univ. Press, 2015.
  • [42] Streitwieser, A., Molecular orbital theory for organic chemists, John Willey & Sons, New York-London, 1961.
  • [43] D. Ye, Y. Yang, B. Manda, and D. J. Klein, Graph invertibility and median eigenvalues, Linear Algebra and its Applications, 513(15) (2017), 304–323.
  • [44] T. Zaslavsky, Signed graphs, Discrete Applied Math., 4 (1982), 47–74.
  • [45] F. Zhang and Z. Chen, Ordering graphs with small index and its application, Discrete Applied Mathematics, 121 (2002), 295–306.