Quantum Physics 2005

Notes-6
Solving the
Time Independent Schrodinger Equation
(A Numerical Approach)

Notes 6 Quantum Physics F2005 1

 The Schrodinger Equation

Hˆ ! = Eˆ!
h2 " 2 "!
# 2
! + V ( x, t )! = ih
2m "x "t

2
" ! ( x) 2m
2
= # 2 ( E # V ( x))! ( x)
"x h
Notes 6 Quantum Physics F2005 2
 A dimensionless form for calculations

2m 38
#The coefficient 2
has a value of ~ 2 $ 10 for an electron
h
in MKS units .
#Big and small numbers are problems in repetitive
numerical calculations, so we will scale it out by redefining
making the original length and energy variables dimensionless.
#The choice of scale is arbitrary, so we can make it
to fit the problem.

Notes 6 Quantum Physics F2005 3

 A specific example

#For a finite square well of width L, we expect the energies to be

h2$ 2
of order: E0 = 2
and useful lengths to be of order L.
2mL
#As a concrete example, let's take a finite square well:
L = 10 nm and m = 9 x10-31 kg
1.242
Thus, E0 = ~ 0.00375 eV
4.09 •100
We will also take V0 = 4 E0 to finish setting up the example.

Notes 6 Quantum Physics F2005 4

Letting z = x / L and scaling % =E / E0 and W = V / E0 we have:
" 2! ( z ) 2 (V ( x ) # E ) 2
2
= ($ ) ! ( z ) = ($ ) (W # % )! .
"z E0
We are now ready to solve this TISE numerically.

Convert the TISE to a finite difference equation.

a) z ⇒ z j = j &z (step size chosen for accuracy and time)
b) ! ( z ) ⇒ ! ( z j ) ' ! j
c) W ( z ) ⇒ W ( z j ) ' W j

! '
'
(! j +1 #! j )
j+1/2
&z
' '
"
! j+1/2 #! j-1/2 ! j +1 # 2! j +! j #1
! = j =
&z &z
Notes 6 Quantum Physics F2005 5
 Making a difference equation
" 2! ( z ) 2
Plugging the differences into 2
= ($ ) (W # % )! .
"z
We get:
! j+1 =  2 # &z 2 ($ ) 2 ( % # W j ) ! j #! j #1
If we know the values of ! j and ! j #1 near some point, we
can solve for ! j+1.
We can usually get ! j and ! j #1 from the continuity or symmetry
conditions at a point.
The only parameter with which to achieve agreement of
the wavefunction with expected behavior is % .

Notes 6 Quantum Physics F2005 6

 The starting point
• We can choose the starting point based on
symmetry.
• For the finite well, even solutions have zero
slope at the center. (Let’s take !0= !1=1.)
• Expected asymptotic behavior: For z growing
to large values (outside the well) we expect
the wavefunction to go to zero.

Notes 6 Quantum Physics F2005 7

 A spreadsheet example
Position !j Wj
0 1 0
1 1 0
2  2 # &z 2 ($ ) 2 ( % # W j ) ! j #! j #1
  0
3 .. 0
.. .. 4
n Vary E to get the right 4
behavior out here.
file: C:\Documents and Settings\Peter Persans\My
Documents\classes\quantumphysics\lectures\numerical_integration_TISE_even_square_well.xls

Notes 6 Quantum Physics F2005 8