1. Introduction
Throughout this article, a graph
shall be taken as a finite simple connected undirected graph with vertex set
, edge set
, and vertex degrees
. The reader may consult reference [1] for all pertinent graph theoretical details.
Mathematical Chemistry makes use of these graphs in order to model molecules by identifying the vertices as the atoms and the edges as the atomic bonds between the vertices. A plethora of descriptors, or topological indices, i.e., real-valued functions defined on the domain of all graphs, have been used in trying to capture the physico-chemical properties of the molecules and to classify them according to the values of their indices.
Several of these descriptors are defined in terms of electrical or probabilistic concepts, and these two areas are intimately related as we will point out below. A notable such descriptor is the Kirchhoff index defined in [2] as
(1)
where
is the effective resistance across vertices
and
when the graph is considered as an electrical network, and all the edges are endowed with a resistance of 1 ohm. This descriptor was a natural evolution of an earlier one, the Wiener index, introduced in [3] as
(2)
where
is the distance in the graph
between vertices
and
. It is clear that for a tree
one has
and for a general
,
.
The simple random walk on
is the Markov chain
with state space
and uniform transition probabilities, that is, the walk jumps from vertex
to any of its
neighboring vertices with probability
. The hitting time
of the vertex
is the random variable that counts the number of jumps needed by the random walk to reach the vertex
for the first time:
and its expected value, when the process is started in state
is denoted by
. Notice that the definition implies
, and this should not be confused with the mean return time to
,
, defined for the random variable
. Reference [4] contains the basic facts about hitting times of Markov chains.
In [5], we showed that there is a close relationship between the Kirchhoff index of a graph
and the expected hitting times for the random walk on
, specifically
(3)
thus providing probabilistic ideas for the analysis of this index. Reference [6] gives a good introduction to the interplay between electric networks and random walks on graphs. One important result in this regard is the formula for the commute time between two vertices
and
, found in [7] and stating
(4)
which can be simplified, in case there is some symmetry that guarantees both hitting times are equal, to
(5)
We will be using these results below.
A recent probabilistic/electrical index was proposed by Camby et al. in [8], the random walk index, defined as follows: across any two vertices
and
, a battery is placed between them so that a 1 ampere current enters
and exits
. This setup implies a voltage
on all vertices
, and a potential drop on any edge
given by
. If one inverts the polarity of the battery, then the potential difference on the edge
is
, and therefore, to avoid the dependance on the polarity of the battery, the authors consider the absolute value
, and the summation of these values over all edges of the graph, i.e.:
The function
defined on the pairs of vertices
by the value
is shown to be a metric on the set of vertices, and the random walk index is defined as
(6)
Partly inspired by the ideas in [8], we defined in [9] a new probabilistic index, the hitting time index
of a graph
, as
(7)
where
.
We showed that
is actually a distance on the set of all vertices of
, found some inequalities involving
,
,
, and
, and computed
for some families of graphs. These results were extended in [10], where we found tighter inequalities and closed-form expressions of
for more families of graphs. The hitting time index is a good discriminator, in the sense that different graphs will get different values of
, unlike the random walk index, which gives the same values to cycle graphs and linear graphs, for example, as mentioned in [9]. Moreover, recently there has been some interest in finding graphs that preserve the value of their Kirchhoff index after the removal of a vertex (see [11]). For example, for the 5-cycle, a removal of a vertex yields a 4-path, and the value of the Kirchhoff index of both graphs is 10. This may be interpreted as a discriminating weakness, to be contrasted with the
index, which gives a value of 50 to the first graph and a value of 38 to the second one. This issue deserves further research.
A simple way to compute
starts by finding the transition probability
of the random walk on
, with entries
in case
and
are neighbors, and zero otherwise. We also use the matrix
, all of whose rows are identical to the stationary distribution
. Then we find the so-called fundamental matrix
where
is the
identity matrix. Now, the matrix
of expected hitting times is found via the matrix
. Its entries are
See [4] for a discussion of the matrices
and
. Finally, the
index of the graph under consideration is found by adding
terms,
In this article, we continue with the study of
. Specifically, we prove the inequality
where
is a new Kirchhoffian index defined by
which resembles indices such as the multiplicative and the additive degree-Kirchhoff indices, introduced in [12] and [13], respectively.
We also find closed-form formulas for the values of the
index in some families of graphs which are edge-transitive. For this concept of symmetry in graphs, we need first the definition of a graph automorphism, which is a bijection of the set of vertices of the graph that preserves adjacencies. Then we define a graph to be edge-transitive if for every pair of edges there is an automorphism that maps one edge onto the other. Thus, for example, the n-star graph is edge-transitive since every edge can be mapped into any other through a suitable rotation. The reader should be aware of the more restrictive definition of arc-transitivity where the automorphism maps any edge in any of its two orientations into any other edge. It is clear that arc-transitive graphs are edge-transitive, while the opposite is not true, as the n-star graph shows: in this graph, every edge can be mapped in one direction, but not in both onto any other. Examples of arc-transitive graphs are the n-cycle graph and the three-dimensional cube, where any edge, in any of its two orientations, can be mapped onto any other edge through rotations and symmetries.
2. A New Upper Bound
We showed in [9] that
(8)
This inequality was improved in [10] as follows:
(9)
where the equality is attained in case
.
We also showed that for any tree
we have
(10)
where
is the generalized Wiener index with parameter 2. The equality is attained for
and
.
We will prove a new inequality, which is better than (8) and non-comparable to (9), based on the following fact whose proof can be found in [14]:
Lemma 1. For a simple random walk on a graph
and any
we have
(11)
Now we prove the new upper bound in the following.
Proposition 1. For all
we have
(12)
where the equality is attained in case
.
Proof. For all
we have
And thus
Obviously, our new (12) is always better than (21). It is also better than (9) in case
This happens, for example, in the case of the complete graph
, where
, for
. Also, for the n-cycle, for any two vertices
such that
, the corresponding term
in
has a value
because
, and the inequality is strict for
. Also, for any tree
and the inequality is strict if there is at least a pair
such that neither
nor
are leaves, i.e., the inequality is strict for all trees other than the n-star graph,
.
On the other hand, it is easy to produce examples of graphs
where
: take
to be the n-star graph with an additional edge connecting any two leaves (in other words,
is a triangle with
pendant vertices attached to the same vertex of the triangle). Then all summands in the computations of
and
are the same except for the vertices in the triangle, which contribute a total of 3 for
and a total of 4 for
, and the
pairs of vertices
, where
is either of the vertices with degree 2 of the triangle and
is any pendant vertex. Each of these pairs contributes a distance 2 for
, but only an effective resistance
for
. Therefore,
and thus
.
This discussion shows then that the bounds (9) and (12) are noncomparable.
Another observation: (12) is better than (9) for all trees other than the n-star graph,
, but it seems to be worse than (10) for any tree other than the 2-star, though this conjecture needs a formal proof.
3. Edge-Transitive Graphs
As discussed in [15], an edge-transitive graph is either regular, or it is bipartite, where the partition consists of the set
of all those vertices with the larger degree
, and the set
of those vertices with the smaller degree
. The regular case is perhaps of lesser interest because for such case, the
index is equal to the Kirchhoff index multiplied by the number of edges of the graph, and potentially we could find
through the value
, which has been studied extensively. Still, we discuss this case first.
As was shown in [15], for a regular edge-transitive graph we have
Lemma 2.
(13)
whenever
. Also,
(14)
whenever
is even, where
is the distance in the graph between vertices
and
.
Immediate implications of (13) and (14) are collected in the following.
Corollary 1. For regular edge-transitive graphs we have
(15)
whenever
.
(16)
whenever
is even.
Corollary 1 gives a substantial amount of information on how to compute the
index, but not all that is needed. For
, it is not clear how to get
if
is odd, and even when
is even, it is not evident what the value of
may be. Let
. A first simple case where we can identify hitting times
other than the case when
is given in the following
Proposition 2. If
then
, whenever
and therefore
Proof. By conditioning on the first jump of the walk, it is clear that when
we have
, where
and
are neighbors. But we know by the previous lemma that
, so
. Now, counting the pairs of vertices at distances 1 and 2, we have
(17)
□
Examples of graphs included in the previous proposition are the complete bipartite graphs
and the Cayley unitary graphs
, for
prime (see [15] for details on the latter). A more involved example, not covered in proposition 1, is the unitary Cayley graph
, for
prime, that has diameter 3, and their hitting times depend only on the distances 1, 2 or 3 between their vertices, with values
(18)
Now we simply count pairs of vertices at distances 1, 2, 3. For distance 1 we have
such pairs, where
is the common degree, resulting in
pairs. For distance 3, we use theorem 3.3 in [15], and notice that the vertex 0 only has the vertex
at distance 3, and since this happens for all vertices, the total number of pairs at distance 3 is
. A simple subtraction yields that the number of pairs of vertices at distance 2 is
. Putting these facts and (18) together yields the following.
Proposition 3. For any prime
we have
As a corollary, since for
we have
, we can also give a closed-form formula for the Kirchhoff index of these graphs:
Corollary 2. For any prime
we have
The Kirchhoff index of Cayley graphs has been studied in some depth, usually through the calculation of Laplacian eigenvalues (see [16] [17]) so the alternative approach presented here may be of some interest. Our calculations, based on probabilistic concepts and a symmetry condition, are generally simpler than those involving eigenvalues, and lead to closed form formulas which are also relatively simple. Now we will be interested in the non-regular bipartite case. It was shown in [15] that
Lemma 3. Whenever
,
and
we have
(19)
and
(20)
Equation (14) also applies in this case of non-regular edge-transitive graphs.
We start applying the previous result to the complete bipartite graph
. Without loss of generality, let us assume that
. Then, the partition of
is
and
. Clearly
and
. By Lemma 2, we have, for
:
Thus, for
:
(21)
The graph
has diameter 2, so in order to find all the remaining different values of the expected hitting times, we only have to find
when both
and when both
. Let us start with
. Because the graph is bipartite and has diameter 2, and conditioning on the first jump, it is clear that
for
, i.e.,
For the reverse expected hitting time we get the same result,
, so that for
we get
(22)
A similar argument yields, for
that
and that in this case
(23)
Putting together (21), (22) and (23), we obtain the following.
Proposition 4. For
we have
(24)
Proof. We first assume
. There are
entries in the matrix
that we must include in the computation of
with value equal to
. Likewise, we must include
entries with the value
, and finally we must include
entries with the value
. Adding, we obtain the desired result, with
. If we assume
we get the same result except that now
Formula (24) is symmetric in
and
, as it should, because
. For the particular case
we obtain
. (this could also be found using (17) above.) On the other hand, the Kirchhoff index is
, as can be seen in [18]. Therefore, in this case we have
, which holds, as was pointed out in [9], because
is walk-regular. Another interesting particular case is the star graph,
, for which we get
which coincides with the value for
obtained in [9]. So far, the graphs studied had diameter either 2 or 3. Now we will look at some graphs with diameter 4. One simple way to produce non-regular edge-transitive graphs is to introduce subdivision graphs: given a graph
, its subdivision graph
is built by splitting every edge of
with an extra vertex having degree 2. It is clear then that
is bipartite, with one set of the partition being the 2-degree vertices, and the other set the original vertices in
. Moreover,
and
. We will denote by
the hitting time of
on the subdivision graph
. Then we have:
Lemma 4. If
is arc-transitive then
is edge-transitive.
Proof. If
is the automorphism of
that maps (either way) edges into edges, then the obvious extension of
on
will also map any edge of
into any edge of
except maybe for the need of the application of a symmetry
Lemma 2 allows us to conclude that
Proposition 5. For
we have
(25)
and
(26)
and therefore
(27)
For the next proposition, we will need the following result, which can be found in [19]:
Lemma 5. Multiplying by the same factor
the resistance of every resistor in an electric network implies that the effective resistance between any two nodes of the network is multiplied by the same factor
.
Proposition 6. For
,
, we have
(28)
More generally, for
,
, we have
(29)
Proof. In
, all pairs of vertices in
are at an even distance, therefore (14) applies and
proving (29). In particular, if
in
then
in
, and thus
, proving (28).
Here we have used the fact that the introduction of the vertices splitting all edges amounts to doubling the value of all the resistances between neighboring vertices in
, implying, by the lemma, the doubling of any effective resistance between vertices in
, and thus
for
We will apply these formulas to a couple of examples. Let us first consider the complete graph
and its subdivision
. Then we have
Proposition 7. The expected hitting time
in
equals
(i)
if
and
;
(ii)
if the roles of
and
in (i) are reversed;
(iii)
if
;
(iv)
if
, and
;
(v)
if the roles of
and
in (iv) are reversed;
(vi)
if
and
;
(vii)
if
and
.
Proof. (i), (ii) and (iii) are direct consequences of propositions 4 and 5. For (iv) we condition on the first jump of the walk and obtain
where
and
are the two neighbors of
. Now both
and
, so we can apply (iii) and get
Now for (v), (vi) and (vii) we obtain a
linear system, again conditioning on the first jump of the walk. If
with
we have
with
neighbors of
,
,
By (i),
so we can write
(30)
Also,
(31)
where
and
. Finally
(32)
Solving for
,
and
in the system determined by equations (30), (31) and (32) finishes the proof.
With the results in the previous proposition, we can prove the following:
Proposition 8. For
we have
(33)
(34)
Proof. Every edge in the original graph
generates two pairs of vertices at distance 1 in
, so there are
such pars of vertices, where the larger hitting time between them is
, according to (i) and (ii) of the previous theorem. That takes care of the first summand of formula (33).
As far as pairs of vertices at distance 2 are concerned, there are
such pairs generated by all possible pairs of vertices in the original
. The hitting time for these is
, given in (iii). In addition, we need to consider pairs of subdivision points of incident edges of the original graph
which are at distance 2 in
. The number of incident edges in
is easily found by looking at a fixed vertex, which generates
such incident pairs of edges, and then multiplying by the
possible choices of the pivot vertex, for a total of
pairs of subdivision points at distance 2 in
, whose hitting time between them is
by (vi). This justifies the second and third summands in (33).
Next we look at vertices at distance 4 in
. These are determined by all pairs of non-incident pairs of edges in
, and their number is equal to the total number of pairs of edges minus the number of those which are incident, i.e.,
. For these, the value of the hitting time between them, either way, is the same, given by (vii), as
. This is the argument for the fourth summand of (33).
Finally, pairs of vertices in
at distance 3 are found by subtracting from the grand total
, all other pairs of vertices found in this proof. For these, the larger hitting times are
as (iv) and (v) show. This justifies the last summand in (33). Adding then all the products of possible hitting times and pairs of vertices where these values occur, we get (33), and then some algebra simplifies this formula to the final expression (34)
The next example is the complete bipartite graph
and its subdivision graph
. Conditioning, it is easy to see that in
we have
if
and
belong to different sets of the partition, and
if
and
belong to the same partition set. Then we have:
Proposition 9. The expected hitting time
in
equals
(i)
if
and
;
(ii)
if the roles of
and
in (i) are reversed;
(iii)
if
, and
;
(iv)
if
, and
;
(v)
if
and
;
(vi)
if the roles of
and
in (v) are reversed;
(vii)
if
and
;
(viii)
if
and
.
Proof. (i) and (ii) are immediately derived from proposition 4; (iii) and (iv) follow from proposition 5. Now for (v) we condition on the first jump of the walk to obtain
(35)
with
the neighbors of
and
,
. We then use (iii) and (iv) in (35) to conclude
For the three remaining cases, we condition on the first jump in order to obtain a
linear system. Indeed, if
and
we have
where
are the neighbors of
and
,
. Using (i) we get then
(36)
Also,
(37)
where
and
. Finally,
(38)
Solving the system determined by (36), (37) and (38) finishes the proof.
With the results of the previous theorem we can prove the following
Proposition 10. For
(39)
(40)
Proof. Every edge in the original graph
generates two pairs of vertices at distance 1 in
, so there are
such pars of vertices, where the larger hitting time between them is
, according to (i) and (ii) of the previous theorem. That takes care of the first summand in (39).
As for pairs of vertices at distance 2, we see that there are
such pairs generated by the endpoints of all edges in the original
. The hitting time for these is
, given in (iii). In addition, we need to consider pairs of subdivision points of incident edges of the original graph
which are at distance 2 in
. The number of incident edges in
is easily found by looking at a fixed vertex, which generates
such incident pairs of edges, and then multiplying by the
possible choices of the pivot vertex, for a total of
pairs of subdivision points at distance 2 in
, whose hitting time between them is
by (vii). This justifies the second and third summands in (39).
Next we look at vertices at distance 4 in
. Some are determined by all pairs of non-incident pairs of edges in
, and their number is equal to the total number of pairs of edges minus the number of those which are incident, i.e.,
. For these, the value of the hitting time between them, either way, is the same, given by (viii), as
. Also, pairs of points in the same part of the partition (of which there are
) are at distance 2 in
and at distance 4 in
, and the hitting time between them is
, according to (iv). This is the argument for the fourth and fifth summands in (39).
Finally, pairs of vertices in
at distance 3 are found by subtracting from the grand total
, all other pairs of vertices found in this proof. For these,
the larger hitting times are
as (v) and (vi) show. This justifies the last of (39). Then some algebra yields the final expression (40).
Remark 1. For
, our formula produces
, and we have that
, the 8-cycle. It is known that
, and for
this yields
, in agreement with the value found for
. In [9] the value of
is wrongly reported as twice its correct value.
Remark 2. Formula (29) is shown in [20], for general graphs, using a spectral approach. That approach could have been used to find the expected hitting times on our subdivision graphs in terms of the hitting times on the original graphs, but we prefer the simple methods used here.
4. Conclusions
In this article, we have given a new upper bound for the hitting time index in terms of the Kirchhoff index and a new degree-weighted Kirchhoff index. This upper bound is better than or non-comparable to other bounds found in the literature. We have also worked with some families of graphs with diameters 2, 3 and 4, endowed with edge-transitivity, a form of symmetry weaker than edge-transitivity, that allows us to obtain, with probabilistic arguments, closed-form formulas for the hitting time index of these graphs. Our results deepen the understanding of the fairly recent
index, showing a new relationship with other Kirchhoffian indices and enlarging the universe of graphs whose
indices can be found with closed-form formulas.