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APPLICATION GRAPH THEORY B-

ENERGY OF GRAPHS AND THE CYCLE
AND DIFFERENCE EQUATIONS

The adjacency matrix of a graph and energy

The application of eigenvalues to the real world is vast. One of the examples, is
the Hückel method or Hückel molecular orbital method (HMO), proposed by Erich
Hückel as far back as 1930. Within HMO theory, the total energy of π -electrons
is equal to the sum of the energies of all π -electrons in the considered
molecule, and can be calculated from the eigenvalues of the underlying
molecular graph. A benzene molecular ring can be “mapped” onto a graph
consisting of a cycle with 6 vertices – the vertices represent the atoms, and the
edges the bonds between the atoms. Hückel molecular theory then allows the
energy of the ring to be associated with the sum of the absolute value of each
the eigenvalues which arise from the adjacency matrix associated with the
graph.

G A (G)
The adjacency matrix of a graph , denoted by , is an nxn matrix where the ijth

A (G) vi v j G, A (G)
entry of is 1 if vertices are adjacent in or 0 otherwise. is
symmetric, and has 0 in each entry in its main diagonal.

Given a graph G with n vertices, the degree matrix D ( G ) is an nxn diagonal matrix
defined as

dij=¿ {deg ( vi) if i=j ¿ ¿¿¿

Eg. For the complete graph on three vertices the adjacency matrix is:

1 2 3

[ ]
011
A= 101
110

If the columns are labelled 1,2 and 3 representing these vertices of the graph, then the
rows are also labelled 1,2and3.
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If we let vertices be 1,2 and 3 then the matric is symmetric with 0 entries down the
diagonal.

Eigenvalues, eigen vectors and the energy of a

graph

An eigenvector of a square matrix A, is a non-zero vector v that, when the matrix is

multiplied by , yields a constant multiple of , the multiplier being commonly denoted
by λ. That is:

A v =λ v

The number λ is called the eigenvalue of A corresponding to the

eigenvector v .

Eg.

[ 1111] [11]= A [11] =2[ 11] so that [ 11] is the eigenvector of A

and 2 is the eigenvalue of A.
Exercise:

Given A= [−21
1−2
] and vector [−33 ] , what is the eigenvalue of A?

Let CSET(A) denote a complete set of eigenvectors of matrix A which

contains n independent eigenvectors of A. If Q is the matrix, whose
columns are the orthonormal eigenvectors of A, then
Q−1 AQ=diag( λ 1 , λ2 ,.. ., λn ) where λ 1 , λ2 , ... , λ nare the (not necessarily
distinct) eigenvalues of A.

Characteristic polynomial
How do we find the eigenvalues of A?
PA (G) ( λ)
The characteristic polynomial of matrix A ( G ) is denoted by ,
and is expressed in terms of λ.

P A ( G ) ( λ )=det ( λI−A )

where A is the adjacency matrix of graph G and det ( λI − A ) is the

determinant of ( λI − A ) .

The eigenvalues are therefore the solution to the characteristic

P A ( G ) ( λ )=det ( λI−A )=0
polynomial . The Cayley Hamilton theorem
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states that the matrix A is also a solution of this characteristic

equation. Also the sum of the eigenvalues will be 0:

λ 1+ λ2 +...+ λn =0

If λ 1 , λ2 , .. . , λn are the n eigenvalues associated with the adjacency matrix of a

connected graph G, then the energy of G is the sum of the absolute values of
each of its eigenvalues.

spectrum) in descending
We list the eigenvalues of a matrix (the
m m
( λ ) 1 ,( λ 2 ) 2 ,. ..
order, and their multiplicity as follows: 1

The spectrum of a graph G, written Spec(G), is the spectrum of the associated

adjacency matrix.

Eg. For A representing the complete graph on 3 vertices with vertices labelled

[ ][ ]
100 011
1,2 and 3. det ⁡( λI −A )=det ⁡(λ 010 − 101 )
001 110

([ ])
λ−1−1
det −1 λ−1 = show= λ ( λ2−1 ) +(− λ−1 ) −1. ( 1+ λ )
−1−1 λ

¿ ¿(λ-2) so that eigen values are -1,-1,2.

Note the sum of them is 0 and the energy of the graph is 4=1 +1 +2.

Exercise:

Find the characteristic equation of the path on three vertices – label the vertex of
degree 2 label 1 and the two end vertices label 2 and 3.

What are the eigenvalues of this path?

Finding the nth root of unity

❑
To solve λ 2−1=0 we get λ 2=1 so that λ =1∨−1.

How do we solve λ 3=1? We know one real solution is 1.

We introduce complex numbers: (i=√ −1∨i 2=−1 ) and λ=a+ib where a and b
are real.
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The absolute value of λ (or its length) is ¿|λ|= √ a 2+ b2 which is real

❑
Let λ =r ( cos Θ+isin Θ )=rcisΘ=r . e iΘ (note 2 different notations).

What is |λ|?

Since 1=cis(0+2 πj) we have:

3 3 3
λ =r ( cos 3 Θ+isin 3Θ )=r cis 3Θ =1=cis(0+2 πj) so that r=1 and
2 πj
3Θ=2 πj so that r=1 and Θ= .
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We take three consecutive j values starting at 0 (why): 0.1.2.

2π 4π
The three roots of unity are therefore: cis0; cis and cis .
3 3
These three roots are therefore 1, -√ 3/2+i(1/2) and -√ 3/2-i(1/2).

Check by multiplying the three roots to get 1??

What is the absolute value of each root?

Generally the n roots of 1 are:

{ ( 2nπj )+i sin ( 2nπj ) ; 0 ≤ j≤ n−1}

i 2 πj
n ❑
Un= e =cos

Exercise: find the 4 roots of 1 and their absolute values

Eigenvalues of cycles [DEFINITELY FOR TESTS OR EXAMS]**

Let C n be a cycle graph on n vertices. Then,

C 8 is an example of a
cycle graph.
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C8
Cycle graph

We first need Lemma as follows:

We set up the adjacency matrix for the cycle graph on n vertices x ifor
i=1,2,3,….,n where a ij=1 if x i is adjacent x j or 0 otherwise.

Lemma

The characteristic equation associated with the cycle graph results in the
linear homogeneous difference equation with constant coefficients

x i−1 +x i+1=λx i
1 ≤i ≤ n , λ
for where IS THE EIGENVALUE

and initial conditions x 0=x n, and x n+1=x 1

has n eigenvalues
λ j =2 cos ( 2nπj ); 0≤ j≤¿ n−1 .
Proof

x i−1+ x i +1=λ x i

Replacing i with n+1, we get:

x n + x n+2=λ x n +1

this gives us the quadratic:

p(t )=t 2 −λt+1

λ±√ λ2 −4
r1 , r2= .
with roots 2
Thus we have

λ±√ λ2 −4
n
x n=k 1 r 1 +k 2 r 2
n r1 , r2= .
with 2
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2
By calculation, the sum of the roots of the quadratic p(t )=t −λt+1 is λ
and the product of the roots of this quadratic is 1. Therefore,

r 1 + r 2 = λ and r 1 r 2=1 . (1)

Then from (1) we have

r1+ r2= λ

1
r2=
Substituting
r 1 we get

1
r1+ =λ
r1 (*)

The initial condition gives:

x n =x 0
⇒ k 1 r n +k 2 r n =k 1 +k 2
1 2

⇒ r n =1 r n =1
1 and 2 (check other initial condition gives same)
n
Recalling from Lemma, that if r =1 then the solutions are

{ }
2 π ik
n
U n= e =cos ( 2πk )+isin ( 2πk ) ;0≤k≤n−1 where U n is the nth root of
unity and

r n=1
Therefore, 1 has solution set

{ ( 2nπj )+ isin ( 2nπj ); 0≤ j≤n−1}

2 π ij
n
U n= e =cos
where U n is the nth root of 1.

Then from (*) we have

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1
λj =r 1 +
r1

=e
2 πij
n
+e
−−2 πij
n ;0≤ j≤n−1

= cos ( 2nπj )+i sin ( 2nπj )+cos ( −2nπj )+i sin ( −2nπj );0≤j≤n−1
= cos( 2nπj )+i sin ( 2nπj )+cos ( 2nπj )−isin ( 2nπj ); 0 ≤ j ≤ n−1
❑

=2cos (
n )
2 πj
; 0 ≤ j ≤n−1

MUST KNOW THIS RESULT FOR TESTS OR EXAMS]

i.e., x i−1+ x i +1=λ n x i , for 1≤i≤n and x 0=x n and x n+1=x 1 (why these initial
conditions?)

From the above lemma using difference equation we get the main result:

=2 cos ( );0≤j≤n−1.
2 πj
n
Exercise:
You found the roots of the cycle on three vertices – what is the energy of this
three cycle?2
What is the energy of the 4 cycle using the result above?