I'm currently trying to solve the 1D Schrödinger eq. (time independent) with the Numerov method. The derivation of the method is clear to me but I have some problems with the implementation. I tried to look for solutions on google, and there are some (like this one or this one), but I don't really understand what they are doing in their codes...
The Problem:
With some math you can get the equation to this form:
where . For the beginning I'd like to look at the potential V(x)=1 if -a<x<a
.
Since I don't have values for the energy or the first values of Psi (which are needed to start the algorithm) I just guessed some...
The code looks like this:
import numpy as np
import matplotlib.pyplot as plt
from scipy.constants import hbar
m= 1e-27
E= 0.5
def numerov_step(psi_1,psi_2,k1,k2,k3,h):
#k1=k_(n-1), k2=k_n, k3=k_(n+1)
#psi_1 = psi_(n-1) and psi_2=psi_n
m = 2*(1-5/12. * h**2 * k2**2)*psi_2
n = (1+1/12.*h**2*k1**2)*psi_1
o = 1 + 1/12. *h**2 *k3**2
return (m-n)/o
def numerov(N,x0,xE,a):
x,dx = np.linspace(x0,xE,N+1,retstep=True)
def V(x,a):
if (np.abs(x)<a):
return 1
else:
return 0
k = np.zeros(N+1)
for i in range(len(k)):
k[i] = 2*m*(E-V(x[i],a))/hbar**2
psi= np.zeros(N+1)
psi[0]=0
psi[1]=0.1
for j in np.arange(2,N):
psi[j+1]= numerov_step(psi[j],psi[j+1],k[j-1],k[j],k[j+1],dx)
return psi
x0 =-10
xE = 10
N =1000
psi=numerov(N,x0,xE,3)
x = np.linspace(x0,xE,N+1)
plt.figure()
plt.plot(x,psi)
plt.show()
Since the plot doesn't look like a wavefunction at all something has to be wrong, but I'm having trobule to find out what it is.. Would be nice if someone could help a little.
Unfortunately I don't quite remember the quantum physics so I don't understand some details. Still I see some bugs in your code:
Why inside numerov_step
you square k1
, k2
and k3
?
In your main cycle
for j in np.arange(2,N):
psi[j+1]= numerov_step(psi[j],psi[j+1],k[j-1],k[j],k[j+1],dx)
you messed up with indices. It looks like this line should be
for j in np.arange(2, N):
psi[j] = numerov_step(psi[j - 2], psi[j - 1], k[j - 2], k[j - 1], k[j], dx)
V(x)
and E
and in other cases it quickly goes wild. It looks like both your V(x)
and proportion of E
to hbar
and V(x)
are quite different from the referenced articles and this might be one more reason why the solution goes wild.