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ECE 495N Lecture 8 - Schrodinger Equation and Finite Difference PDF
ECE 495N Lecture 8 - Schrodinger Equation and Finite Difference PDF
Schrdinger Equation
h2 2 v
E = + U (r )
2m
h 2 2 v
E = + U (r ) Time independent
2m x 2
and 1-D Schrodinger Equation.
( 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
1
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.
( x1 )
( x )
Then, (x) 2
becomes
ecomes a ( x3 )
column vector ( x) M
telling the value ( xn )
of at
M
different points. ( x )
N
1
1
Once one has a matrix
2
equation like above, The
h
2 2
v 2 H M
Then: E = + U (r ) E M = eigenvalues of the N by N
2 m x 2
N
matrix (H) can be
N NN evaluated. There will
wil be N
eigenvalues and N
For large value of N, Matlab can be used to find eigenvalues and 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.
h2 d 2 h2 d 2
E = + U ( x) First try writing the matrix for U(x) and then the matrix for
142m dx 2 2m dx 2
442444 3
Hamiltonian
2
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
ach lattice point, hence it will be diagonal: En = U ( xn )n
us the potential at each
U ( x1 ) 0 L L L 0
1 1 0 U ( x2 ) 0 L L M
2 H = U ( x) 2 M M
M and U ( x) =
0 O
E M =
M M O M
N
N
M M O 0
0 L L L 0 U ( x N )
Then
h 2 d 2
Now, how do we write the second derivative at a particular point? E =
2m dx 2
At each particular point the Schrdinger equation (after dropping U) can be written as:
h2 d 2
En =
2m dx 2 n
d d n d n1
First try to write : dx = n +1 and = n
dx n +1 2 a dx n 1 2 a
d d
d 2 dx n +1 2 dx n 1 2 d 2 n +1 2 n + n 1
2 = 2 =
dx n a dx n a2
h2
En = t 0 [2 n n 1 n +1 ] and t0
2ma 2
3
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
N 0 0 0 0 1 2 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 )
1 2t0 + U (x1 ) t0 0 0 0 0 1
t 2t0 + U ( x2 ) t 0 0 0 0
2 0 2
M 0 t0 O O 0 0 M
E =
n 0 0 O O O 0 n
M 0 0 0 O O t0 M
N 0 0 0 0 t0 2t 0 + U (x N ) N
Boundary Conditions
What do we do when we get near a boundary?
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:
2t0 + U ( x1 ) t0 L L L t0
t0 2t 0 + U (x2 ) L L L M
M M O M
0 N [ ] =
M M O M
M M O t0
t0 L L L t0 2t 0 + U (x N )
4