Finite Difference Solution of The Schrodinger Equation - by Benjamin Obi Tayo Ph.D. - Modern Physics - Medium

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Apr 18, 2019 · 3 min read · Listen
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Finite Difference Solution of the Schrodinger

Equation
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Md Chand Asique
mdchandasique786@gmail.com
B.Sc Physics 101 4

phyh.adms@db.du.ac.in
Introduction
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The time-independent Schrodinger equation is a linear ordinary differential equation
that describes the wavefunction or state function of a quantum-mechanical system.
The solution of the Schrodinger equation yields quantized energy levels as well as
wavefunctions of a given quantum system. The Schrodinger equation can be used to
model the behavior of elementary particles, and atoms. When combined with the
superposition principle, the Schrodinger equation accounts for the formation of
chemical bonds, and hence can be used to model molecular systems and periodic
systems such as crystalline materials.
In this article, we focus on the simple one-dimensional Schrodinger equation. We

show how the equation can be solved using the finite difference method. We shall
illustrate our example using the quantum harmonic oscillator. By changing the
potential energy of the system, the code can also be applied to other fundamental one-
dimensional models such as square well systems, and the hydrogen atom.
General Formalism
Md Chand Asique
B.Sc Physics
nikahat 77599
Md Chand Asique
B.Sc Physics
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Finite Difference Implementation in Python
import necessary libraries

import numpy as np
import matplotlib.pyplot as plt

Md Chand Asique
define potential
B.Sc Physics energy function
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def Vpot(x):
return x**2
enter computational parameters
a = float(input('enter lower limit of the domain: '))
b = float(input('enter upper limit of the domain: '))
N = int(input('enter number of grid points: '))
define x grid and step size
x = np.linspace(a,b,N)
h = x[1]-x[0]
create kinetic energy matrix
T = np.zeros((N-2)**2).reshape(N-2,N-2)
for i in range(N-2):
for j in range(N-2):
if i==j:
T[i,j]= -2
elif np.abs(i-j)==1:
T[i,j]=1
else:
T[i,j]=0
create potential energy matrix

V Md
= np.zeros((N-2)**2).reshape(N-2,N-2)
Chand Asique
for i in range(N-2):
B.Scfor j in range(N-2):
Physics
if i==j:
V[i,j]= Vpot(x[i+1])
else:
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V[i,j]=0
create hamiltonian matrix
H = -T/(2*h**2) + V
find eigenvalues and eigenvectors, then sort them in ascending order
val,vec=np.linalg.eig(H)
z = np.argsort(val)
z = z[0:4]
energies=(val[z]/val[z][0])
print(energies)
plot wavefunctions for first 4 lowest states
plt.figure(figsize=(12,10))
for i in range(len(z)):
y = []
y = np.append(y,vec[:,z[i]])
y = np.append(y,0)
y = np.insert(y,0,0)
plt.plot(x,y,lw=3, label="{} ".format(i))
plt.xlabel('x', size=14)
plt.ylabel('$\psi$(x)',size=14)
plt.legend()
plt.title('normalized wavefunctions for a harmonic oscillator using

finite difference method',size=14)
plt.show()
Sample Output
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withthe Quantum Harmonic Oscillator
Google
Using a = -6, b = 6, N = 1001, we obtain the following:
Md Chand Asique
B.Sc Physics
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Numerical and Exact energies for first 4 lowest states.
In summary, we’ve shown that the finite difference scheme is a very useful method for
solving an eigenvalue equation such as the Schrodinger equation. We illustrated our
implementation using the harmonic oscillator system. By changing the potential
energy of the system, the code can also be applied to other fundamental one-
dimensional models such as square well systems, and the hydrogen atom.
Md Chand Asique
B.Sc Physics
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B.Sc Physics
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Published in Modern Physics

Benjamin Obi Tayo Ph.D. Follow

Apr 18, 2019 · 3 min read · Listen

Finite Difference Solution of the Schrodinger

Sign in to Medium with Google

B.Sc Physics 101 4

In this article, we focus on the simple one-dimensional Schrodinger equation. We

Sign in to Medium with Google

Sign in to Medium with Google

Finite Difference Implementation in Python

import necessary libraries

Sign in to Medium with Google

import matplotlib.pyplot as plt

enter computational parameters

a = float(input('enter lower limit of the domain: '))

b = float(input('enter upper limit of the domain: '))

N = int(input('enter number of grid points: '))

define x grid and step size

create kinetic energy matrix

create potential energy matrix

create hamiltonian matrix

find eigenvalues and eigenvectors, then sort them in ascending order

plot wavefunctions for first 4 lowest states

plt.plot(x,y,lw=3, label="{} ".format(i))

plt.title('normalized wavefunctions for a harmonic oscillator using

Sign in to Medium with Google

Enjoy the 77599

Get an email whenever Benjamin Obi Tayo Ph.D. publishes.

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Get the Medium app

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