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Matrix Rep

Rep. Same basics as introduced already.

already

Convenient method of working with vectors.

express any other vector.

A u u .

Eigenvectors and eigenvalues

eigenstates of particular operator. Get eigenvalues.

Orthonormal basis set in N dimensional vector space

e

j

basis vectors

N

x xj e j with xj e j x

j 1

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

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

when basis is known.)

The set of N linear algebraic

g equations

q can be written as

y Ax

double underline means matrix

Copyright Michael D. Fayer, 2009

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

y1 a11 a12 a1 N x1

y a a22 x

2 21 2

yN aN 1 aN 2 a NN xN

is a new vector representative

p y with components

p

N

yi aij x j

j 1

Copyright Michael D. Fayer, 2009

Matrix Properties, Definitions, and Rules

q

A B

if aij = bij.

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

Copyright Michael D. Fayer, 2009

Matrix multiplication

Consider

y A x z B y operator equations

z BA x

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

Copyright Michael D. Fayer, 2009

Multiplication Associative

A B C A B C

Multiplication NOT Commutative

AB B A

A B C

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

Copyright Michael D. Fayer, 2009

Reciprocal of Product

A B B A

1 1 1

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 )* 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

Powers of a matrix

A 1 A A A A A

0 1 2

2

A A

e 1 A

2!

Copyright Michael D. Fayer, 2009

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

Copyright Michael D. Fayer, 2009

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

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

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

Copyright Michael D. Fayer, 2009

Example

Consider basis x , y , z

y

|s

z

x

In terms of basis s 7 x 7 y 1z

7

s 7

1

Copyright Michael D. Fayer, 2009

Change basis by rotating axis system 45 around z .

p of s , s'

s U s

U is rotation matrix

x y z

cos sin 0

U sin cos 0

0 1

0

2/2 2 / 2 0

U 2 / 2 2 / 2 0

0 1

0

Copyright Michael D. Fayer, 2009

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

Copyright Michael D. Fayer, 2009

Can g

go back and forth between representatives

p of a vector x by

y

to primed basis to unprimed

p basis

x U x x U x

Consider the linear transformation

y Ax operator equation

y Ax

or

yi aij x j

j

y U y U A x U AU x

or

y A x

A U AU

Because U is unitary

A U AU

1

Extremely Important

A U AU

1

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

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

Copyright Michael D. Fayer, 2009

Isomorphism between operators in abstract vector space

and

d matrix

t i representatives.

t ti

abstract vectors and operators

from their matrix representatives.

representatives

can be used in place of the real things.

Hermitian Operators and Matrices

Hermitian operator

x A y y Ax

A A

Theorem (Proof: Powell and Craseman, P. 303 307, or linear algebra book)

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

solutions of the Eigenvalue Equation

A U U

and there are no others.

Application of Theorem

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

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.

Copyright Michael D. Fayer, 2009

Matrices and Q.M.

O

Operators

t produce

d li

linear transformations.

t f ti y Ax

Matrix Representation

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.

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

Copyright Michael D. Fayer, 2009

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

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

operator eigenvector

N

a

j 1

ij ij u j 0 i 1, 2 N

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.

Copyright Michael D. Fayer, 2009

Besides the trivial solution

u1 u2 uN 0

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).

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

Copyright Michael D. Fayer, 2009

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.

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.

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

Copyright Michael D. Fayer, 2009

To obtain Eigenvectors

Use system of equations for each eigenvalue.

a b

Eigenvectors associated with + and -.

a b

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

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

a b 0

a b 0

a b 0

The two equations are identical.

a b 0

a b

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

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

1 1 1 E0 E0

H

2 1 1 E0 E0

E0 0

H

E0

diagonal

g with eigenvalues

g on diagonal

g

0

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