EigenValues PDF

Matrix Representation
Matrix Rep
Rep. Same basics as introduced already.
already
Convenient method of working with vectors.
Superposition Complete set of vectors can be used to

express any other vector.
Complete set of N vectors can form other complete sets of N vectors.
Can find set of vectors for Hermitian operator satisfying

A u u .
Eigenvectors and eigenvalues
Matrix method Find superposition of basis states that are

eigenstates of particular operator. Get eigenvalues.
Copyright Michael D. Fayer, 2009

Orthonormal basis set in N dimensional vector space
e
j
basis vectors
Any N dimensional vector can be written as

N
x xj e j with xj e j x
j 1
To get this, project out
e j e j from x
xj e j e j e j x piece of x that is e j ,
then sum over all e j .

Operator equation
y A x
N N
yj e
j 1
j
A x j e j
j 1
Substituting the series in terms of bases vectors.
N
xj A e j
j 1
Left mult. by e i
N
yi e i A e j x j
j 1
Th N2 scalar
The l products
d
ei A e j N values of j ; N for each yi
l t l determined
are completely d t i d by
b
A and the basis set e .
j

Writing
aij e i A e j Matrix elements of A in the basis e j
gives for the linear transformation
N
yi aij x j j 1, 2, N
j 1
Know the aij because we know A and e

j

In terms of the vector representatives
x1 y1 Q 7 x 5 y 4 z vector
x y 7
x 2 y 2 5 vector representative
representative,

must know basis
x
N yN 4
(Set of numbers, gives you vector

when basis is known.)
The set of N linear algebraic
g equations
q can be written as
y Ax
double underline means matrix
A array of coefficients - matrix
a11 a12 a1 N
a a22 a2 N
A aij 21 The aij are the elements of the matrix A .

a N 1 aN 2 a NN
y Ax
vector representatives in particular basis

y1 a11 a12 a1 N x1
y a a22 x
2 21 2

yN aN 1 aN 2 a NN xN
The product of matrix A and vector representative x

is a new vector representative
p y with components
p
N
yi aij x j
j 1
Matrix Properties, Definitions, and Rules
Two matrices, A and B are equal

q
A B
if aij = bij.
The unit matrix

The zero matrix
1 0 0
0 1 0 ones down 0 0 0
1 ij 0 0 0
principal diagonal 0

0 0 1

0 0 0
Gives identity transformation
N 0x 0
yi ij x j xi
j 1
Corresponds to
y 1 x x
Matrix multiplication
Consider
y A x z B y operator equations
z BA x
Using the same basis for both transformations

N
zk bki yi zBy B matrix (bki )
i 1
z By B A x Cx
C BA has elements
Example
N
ckj bki aij 2 3 7 5 29 28
i 1 3 4 5 6 41 39

Law of matrix multiplication
Multiplication Associative
A B C A B C
Multiplication NOT Commutative
AB B A
Matrix addition and multiplication by complex number
A B C
cij aij bij
Inverse of a matrix A
1 1
i
inverse off A A
1
AA A A1 identity matrix
1 A
CT transpose of cofactor matrix (matrix of signed minors)
A
A determinant
A 0 If A 0 A is singular
Reciprocal of Product
A B B A
1 1 1
For matrix defined as A (aij )

Transpose
A a ji interchange rows and columns
Complex Conjugate
*

A aij* complex
l conjugate
j t off each
h element
l t
Hermitian Conjugate

A a *ji complex conjugate transpose

Rules
A B B A transpose of product is product of transposes in reverse order
| A | | A | determinant of transpose is determinant
( A B )* A B
* *
complex conjugate of product is product of complex conjugates
| A | | A |*
*
determinant of complex conjugate is
complex conjugate of determinant

( A B ) B A Hermitian conjugate of product is product of
Hermitian conjugates in reverse order

| A | | A |* determinant of Hermitian conjugate is complex conjugate
of determinant

Definitions
A A Symmetric

A A Hermitian
A A
*
Real
A A
*
Imaginary
1
A A Unitary
aij aij ij Diagonal
Powers of a matrix
A 1 A A A A A
0 1 2
2
A A
e 1 A
2!
Column vector representative one column matrix
x1
x
x 2

vector representatives in particular basis
xN
then y Ax
becomes
y1 a11 a12 a1 N x1
y a a22 x
2 21 2

yN aN 1 aN 2 a NN xN
row vector transpose
p of column vector
x x1 , x2 x N
y Ax y x A transpose
p

y Ax y x A Hermitian conjugate
Change of Basis
orthonormal basis
e i
then
e i e j ij i , j 1, 2, N
Superposition of
ei can form N new vectors
linearly independent
a new basis e i
N
e i
uik e k i 1, 2, N
k 1
complex numbers

New Basis is Orthonormal
e j e i ij
if the matrix
U uik
coefficients in superposition
N
e i
uik e k i 1,, 2,, N
k 1
meets the condition

U U 1
1
U U U is unitary
Important result. The new basis will be orthonormal

e i
if U , the transformation matrix, is unitary (see book
and Errata and Addenda ).
UU U U 1

Unitary transformation
substitutes orthonormal basis e for orthonormal basis e .
Vector x
x xi e i
i vector line in space (may be high dimensionality
abstract space)
x xi e i written in terms of two basis sets
i
x Same vector different basis.
The unitary transformation U can be used to change a vector representative

of x in one orthonormal basis set to its vector representative in another
orthonormal basis set.
x vector rep. in unprimed basis
x' vector rep. in primed basis
x U x change from unprimed to primed basis

x U x change from primed to unprimed basis
Example
Consider basis x , y , z
y
|s
z
x
Vector s - line in real space.
In terms of basis s 7 x 7 y 1z
Vector representative in basis x , y , z
7
s 7

1
Change basis by rotating axis system 45 around z .
Can find the new representative

p of s , s'
s U s
U is rotation matrix
x y z
cos sin 0
U sin cos 0
0 1
0
For 45 rotation around z
2/2 2 / 2 0

U 2 / 2 2 / 2 0
0 1
0

Then
2/2 2 / 2 0 7 7 2

s 2 / 2 2 / 2 0 7 0
0 1 1 1
0

7 2

s 0
vector representative
p of s in basis e
1

Same vector but in new basis.
basis
Properties unchanged.

1/ 2
Example
p length
g of vector ss
1/ 2
s s ( s* s )1/ 2 (49 49 1)1/ 2 (99)1/ 2
1/ 2
s s ( s* s )1/ 2 (2 49 0 1)1/ 2 (99)1/ 2
Can g
go back and forth between representatives
p of a vector x by
y
change from unprimed change from primed

to primed basis to unprimed
p basis

x U x x U x
components of x in different basis

Consider the linear transformation
y Ax operator equation
In the basis e can write

y Ax
or
yi aij x j
j
Change to new orthonormal basis e using U

y U y U A x U AU x
or
y A x
with the matrix A given by

A U AU
Because U is unitary
A U AU
1

Extremely Important

A U AU
1
Can change the matrix representing an operator in one orthonormal basis

into the equivalent matrix in a different orthonormal basis.
Called
Similarity Transformation

y Ax AB C A B C
In basis e
Go into basis e
y A x A B C A B C
Relations unchanged by change of basis.

Example AB C

U A BU U C U
1
Can insert U U between A B because U U U U 1

U AU U BU U C U
Therefore
A B C
Isomorphism between operators in abstract vector space
and
d matrix
t i representatives.
t ti
Because of isomorphism not necessary to distinguish

abstract vectors and operators
from their matrix representatives.
representatives
The matrices (for operators) and the representatives (for vectors)

can be used in place of the real things.

Hermitian Operators and Matrices
Hermitian operator
x A y y Ax
Hermitian operator Hermitian Matrix

A A
+ - complex conjugate transpose - Hermitian conjugate

Theorem (Proof: Powell and Craseman, P. 303 307, or linear algebra book)
For a Hermitian operator A in a linear vector space of N dimensions,

dimensions
there exists an orthonormal basis,
U1 , U2 U N
relative to which A is represented by a diagonal matrix
1 0 0
0 0
A 2
0 .

0 N
The vectors, U i , and the corresponding real numbers, i, are the

solutions of the Eigenvalue Equation
A U U
and there are no others.

Application of Theorem
Operator A represented by matrix A

in some basis e i
. The basis is any convenient basis.
In g
general,, the matrix will not be diagonal.
g
There exists some new basis eigenvectors
U
i
in which A represents operator and is diagonal eigenvalues.
To get from e to U
i i
y transformation.
unitary
U U e .
i i
A U AU
1
Similarity transformation takes matrix in arbitrary basis
into diagonal matrix with eigenvalues on the diagonal.
Matrices and Q.M.
Previously represented state of system by vector in abstract vector space.
Dynamical variables represented by linear operators.
O
Operators
t produce
d li
linear transformations.
t f ti y Ax
Real dynamical variables (observables) are represented by Hermitian operators.
Observables are eigenvalues of Hermitian operators. A S S
Solution of eigenvalue problem gives eigenvalues and eigenvectors.

Matrix Representation
Hermitian operators replaced by Hermitian matrix representations.

A A
In p p basis,, A is the diagonalized
proper g Hermitian matrix and
the diagonal matrix elements are the eigenvalues (observables).
1
A suitable transformation U AU takes A (arbitrary basis) into
A (diagonal eigenvector basis)
1
A U AU .
U takes arbitrary basis into eigenvectors.
Diagonalization of matrix gives eigenvalues and eigenvectors.
Matrix formulation is another way of dealing with operators

and solving eigenvalue problems.

All rules about kets, operators, etc. still apply.
p
Example
Two Hermitian matrices A and B
can be simultaneously diagonalized by the same unitary
transformation if and only if they commute.
All ideas about matrices also true for infinite dimensional matrices.

Example Harmonic Oscillator
Have already solved use occupation number representation kets and bras
(already diagonal).
H
2

1 2 2 1
2

P x aa a a

a n n n 1 a n n1 n1
matrix l t off a
t i elements 0 1 2 3
0 a 0 0
0 0 1 0 0 0

0a1 1 1 0 0 2 0 0
0 a 2 0 2 0 0 0 3 0

3 0
a
0 0 0 4

1a 0 0
1a 1 0

1a 2 2
1a 3 0

0 0 0 0

1 0 0 0

a
0 2 0 0

H
1
2
a a a a
0 0 3 0

0 0 0 4

0 1 0 0 0 0 0 0
1 0 0 0
1
0
0 2 0 0 0 0
0 2 0 0
0 2 0 0
aa 0
0 0 3 0 0 3 0
0 4 0
0 0 0 0 3 0 0 0 0 4

0 0 0 4


H
1
2

a a a a
0 0 0 0 0 1 0 0
0 0 0 0

0 1 0 0
1 0 0 0 0 2 0
0
0 2 0 0
a a 0 0 0 3 0 0 2 0
0 4

0 0 3 0

0 0 0
0 0 0 3
0 0 0 4


Adding the matrices a a and a a and multiplying by gives H
1 0 0 0 1 2 0 0 0
0 3 0 0 0 3 2 0 0
1
H 0 0 5 0 0 0 5 2 0
2
0 0 0 7 0 0 0 7 2

The matrix is diagonal with eigenvalues on diagonal.

diagonal In normal units
the matrix would be multiplied by .
This example
Thi l shows
h id
idea, b
but not h
how to di
diagonalize
li matrix
i when
h you
dont already know the eigenvectors.

Diagonalization
g
Eigenvalue equation
q eigenvalue
g
Au u Au u 0
matrix representing representative of

operator eigenvector
In terms of the components

N
a
j 1
ij ij u j 0 i 1, 2 N
This represents a system of equations

We know the aijj.
a11 u1 a12 u2 a13 u3 0
We don't know
a21 u1 a22 u2 a23 u3 0 - the eigenvalues
ui - the vector representatives,
representatives
a31 u1 a32 u2 a33 u3 0
one for each eigenvalue.
Besides the trivial solution
u1 u2 uN 0
A solution only exists if the determinant of the coefficients of the ui vanishes.
a11 a12 a13

a21 a22 a23 know aij, don't know 's
a31 a32 a33 0

Expanding the determinant gives Nth degree equation for the
the unknown 's (eigenvalues).
Then substituting one eigenvalue at a time into system of equations,

the ui (eigenvector representatives) are found.
N equations for u's gives only N - 1 conditions.
Use normalization.
u1* u1 u2* u2 u*N uN 1
Example - Degenerate Two State Problem
p
Basis - time independent kets orthonormal.
H E0
and not eigenkets.
g
H E0 Coupling .
These equations
q define H.
The matrix elements are And the Hamiltonian matrix is

H E0
H
H E0
H E0 H
E0

The corresponding system of equations is
( E0 ) 0 These only have a solution if
( E0 ) 0 the determinant of the coefficients vanish.
E0 Take the E0 Make

M k into
i t determinant.
d t i t
0
matrix E0
Subtract from the diagonal
E0
elements.
Expanding
2 Dimer Splitting
E0 2 0
2
E0 Excited State
2 E0 E 0
2 2
0
2
Energy Eigenvalues
E 0
Ground State
E 0 E = 0
To obtain Eigenvectors
Use system of equations for each eigenvalue.
a b
Eigenvectors associated with + and -.
a b
a , b and a , b are the vector representatives of and

in the , basis set.
We want to find these.

First, for the
E 0 eigenvalue
y
write system q
of equations.
( H 11 )a H 12 b 0
H 21a ( H 22 )b 0
H 11 H ; H 12 H ; H 21 H ; H 22 H Matrix elements of H
( E0 E0 )a b 0 The matrix elements are

H E0
a ( E0 E0 )b 0
H
H
H E0
The result is
a b 0
a b 0

An equivalent way to get the equations is to use a matrix form.
E 0 a 0

E0 b 0
S b tit t E0
Substitute
E0 E0 a 0

E0 E0 b 0
a 0
b
0
Multiplying the matrix by the column vector representative gives equations.
a b 0
a b 0

a b 0
The two equations are identical.
a b 0
a b
Always get N 1 conditions for the N unknown components.

Normalization condition gives necessary additional equation.
a2 b2 1
Then
1
a b
2
and
1 1
Eigenvector in terms of the
2 2 basis set.

For the eigenvalue
E0
using the matrix form to write out the equations
E0 a 0

E0 b 0
Substituting E0
a 0
b
0
a b 0
a b 0
Th
These equations
i give
i a b
1 1
Using normalization a b
2 2
1 1
Therefore
2 2 Copyright Michael D. Fayer, 2009
Can diagonalize by transformation
H U H U
1
diagonal not diagonal

Transformation matrix consists of representatives
p of eigenvectors
g
in original basis.
a a 1/ 2 1/ 2
U
b b 1/ 2 1/ 2
1
1/ 2 1/ 2
U complex conjugate transpose
1/ 2 1/ 2


Then
1/ 2 1/ 2 E0 1/ 2 1/ 2
H
1/ 2
1/ 2 E0 1/ 2 1/ 2
g out 1/ 2
Factoring
1 1 1 E0 1 1
H
2 1 1 E0 1 1
after matrix multiplication
1 1 1 E0 E0
H
2 1 1 E0 E0
more matrix multiplication
E0 0
H
E0
diagonal
g with eigenvalues
g on diagonal
g
0

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Matrix Representation

Superposition Complete set of vectors can be used to

Complete set of N vectors can form other complete sets of N vectors.

Can find set of vectors for Hermitian operator satisfying

Matrix method Find superposition of basis states that are

Copyright Michael D. Fayer, 2009

Any N dimensional vector can be written as

To get this, project out

Copyright Michael D. Fayer, 2009

Copyright Michael D. Fayer, 2009

Know the aij because we know A and e

(Set of numbers, gives you vector

vector representatives in particular basis

The product of matrix A and vector representative x

Two matrices, A and B are equal

The unit matrix

Using the same basis for both transformations

Matrix addition and multiplication by complex number

cij aij bij

For matrix defined as A (aij )

Copyright Michael D. Fayer, 2009

A B B A transpose of product is product of transposes in reverse order

| A | | A | determinant of transpose is determinant

Copyright Michael D. Fayer, 2009

aij aij ij Diagonal

Copyright Michael D. Fayer, 2009

Important result. The new basis will be orthonormal

Copyright Michael D. Fayer, 2009

x Same vector different basis.

The unitary transformation U can be used to change a vector representative

Vector s - line in real space.

Vector representative in basis x , y , z

Can find the new representative

For 45 rotation around z

change from unprimed change from primed

components of x in different basis

Copyright Michael D. Fayer, 2009

In the basis e can write

Change to new orthonormal basis e using U

with the matrix A given by

Copyright Michael D. Fayer, 2009

Can change the matrix representing an operator in one orthonormal basis

Copyright Michael D. Fayer, 2009

Relations unchanged by change of basis.

Because of isomorphism not necessary to distinguish

The matrices (for operators) and the representatives (for vectors)

Copyright Michael D. Fayer, 2009

Hermitian operator Hermitian Matrix

+ - complex conjugate transpose - Hermitian conjugate

Copyright Michael D. Fayer, 2009

For a Hermitian operator A in a linear vector space of N dimensions,

The vectors, U i , and the corresponding real numbers, i, are the

Copyright Michael D. Fayer, 2009

Operator A represented by matrix A

in which A represents operator and is diagonal eigenvalues.

Previously represented state of system by vector in abstract vector space.

Dynamical variables represented by linear operators.

Real dynamical variables (observables) are represented by Hermitian operators.

Observables are eigenvalues of Hermitian operators. A S S

Solution of eigenvalue problem gives eigenvalues and eigenvectors.

Copyright Michael D. Fayer, 2009

Hermitian operators replaced by Hermitian matrix representations.

Matrix formulation is another way of dealing with operators