Fundamentals of Nanoelectronics

ECE495 - Session 8, Sept 11, 2009

Schrodinger Equation: Finite Difference Method

Ref: Chapter 2.2

Professor Supriyo Datta

Class notes taken by: Mehdi Salmani

Schrdinger Equation

h2 2
v
E =
+ U (r )
2m

1-D Schrdinger Equation

h 2 2
v
(
)
E =
+
U
r
2m x 2

Time independent

and 1-D Schrodinger Equation.

If the potential is independent of x, then the
solution to this equation can be written as:

( x, t ) = Ae iEt / h e ikx
There is analytical solution for particle in box condition but if we make another type of potential
function how should solve Schrdinger Equation? Numerical Solution.

Generally U(x) is a
complicated
function
and analytical solutions
are not achievable.
Then, we have to rely in
numerical solutions.

Finite Difference

Fundamentals of Nanoelectronics, Session 8

Sept 11 2009

Method
The approach to solve numerically is transforming differential equation to matrix equation.
How can we describe a function as a vector? We set up a lattice of discrete points and record the
value of the function at each lattice point.
point. Figure shows the discrete points. As it can be seen
corresponding to each lattice point there is a value for the wave function. This can also be viewed as
sampling of a continuous function into discrete values. Remember that in order to be able to
perform
form a numerical method we have to a have a finite number of equations so that we can solve
them.
First create a lattice for the 1-D
D problem:

Then,
(x)
becomes
ecomes
a
column vector
telling the value
of

at
different points.

1

2
2
2
h
v
Then: E =
+ U (r ) E M =
2

2 m x

N

H
NN

For large value of N, Matlab can be used to find eigenvalues and

2
M

N

( x1 )
( x )
2

( x3 )

( x) M
( xn )

M
( x )
N

Once one has a matrix

equation like above, The
eigenvalues of the N by N
matrix
(H)
can
be
evaluated. There will
wil be N
eigenvalues
and
N
eigenvectors
eigenvectors.

eigenvectors:

[V , D ] = eig ( H )

D has the eigenvlaues of matrix H as its diagonal elements. V has normalized

eigenvectors of H as its columns.

Example: Particle in a box

U=0

To justify the numerical

approach we could test it on
an example that we know the
answer. Here, this could be
particle in a box.

x =0

x=L

h2 d 2

h2 d 2
E =
+ U ( x) First try writing the matrix for U(x) and then the matrix for
2m dx 2
2m dx 2
14
442444
3
Hamiltonian

Fundamentals of Nanoelectronics, Session 8

Sept 11 2009
The total Hamiltonian should be a sum of these two. For now concentrate on the easy part which is
U(x).
Consider E = [U (x)]

Since U(x) is a potential function, on a discrete lattice U would tell

us the potential at each

ach lattice point, hence it will be diagonal: En = U ( xn )n
Writing above as a matrix equation:

1

2
E M =

H = U ( x)

0
L L L
0
U ( x1 )
0
1

U ( x2 ) 0 L L
M

2
M
0
O
M
M and U ( x) =

M
M
O
M

M
M
O
0

L L L 0 U ( x N )
0

Then

Now, how do we write the second derivative at a particular point? E =

h 2 d 2
2m dx 2

At each particular point the Schrdinger equation (after dropping U) can be written as:

En =

h2 d 2

2m dx 2 n
d

First try to write

:
dx

n
n1
d
d
= n +1
and
= n
dx

a
a

n +1 2
dx n 1 2

d
d

d 2
d 2
dx n +1 2 dx n 1 2
n +1 2 n + n 1
=

2
2 =
a
a2
dx n
dx n
En = t 0 [2 n n 1 n +1 ] and

t0

h2
2ma 2

Fundamentals of Nanoelectronics, Session 8

Sept 11 2009
1
2 1 0 0 0 0 1

1 2 1 0 0 0
2

2
M
0 1 O O 0 0 M
E = t0

n
0 0 O O O 0 n
M
0 0 0 O O 1 M

0 0 0 0 1 2 N
N
Tri diagonal Matrix

If wed want to also include the potential to the matrix we can add its corresponding values to the
diagonal elements: En = U ( xn ) t 0 (n1 2n + n +1 )

t0
0
0
0
1 2t0 + U (x1 )
t
2t0 + U ( x2 ) t 0 0
0
0
2
M
0
t0
O O 0
E =
0
0
O O O
n
M
0
0
0 O O

0
0
0
0 t0
N

1

2
M
0

0
n
M
t0

2t 0 + U (x N ) N
0
0

Boundary Conditions
What do we do when we get near a boundary?
E 1 = (-t0 0)+ (2t0 + U1) 1- t0 2
Dropping the two terms is equivalent to setting the wavefunction to 0 at the two ends: 0 = 0 and
n+1 = 0. This would be appropriate for
f the particle in a box. Problem
roblem where the wavefunction
wavefun
is not
allowed to penetrate outside the box.

For periodic boundary conditions, such as a particle on a ring, we let 0 = N and N+1 = 1. This is
easy to solve mathematically and due to that is used widely. Its real application is Carbon Nanotube.
Unlike the infinite-wall
wall scenario, periodic boundary conditions have
have a slightly different Hamiltonian
matrix:

t0
2t0 + U ( x1 )

2t 0 + U (x2 )
t0

M
M
0 N [ ] =
M
M

M
M

t0
L

L L
L L

L
L

O
O
O
L L t0

t0
M

t0

2t 0 + U (x N )