Schodinger Equation Solver

Solving Schrodinger Time-Indepedent Equation for

various potential wells.
Date-14Feb to 31Mar 2022

Guided By: Submitted By:

Prof.Naresh Kumar Emani Vikas Deshmukh
IIT Hyderabad ECE,MITS Gwalior
Course:Introduction to Semiconductor Devices
Roll no : NPTEL21EE59S4580419
Schrodinger Time-Indepedent Equation

ψ - Wave function in space domain

m - Effective mass
h - Reduced Planks’ Constant
Solving Schrodinger Time-Indepedent Equation for
Infinite Potential Well.
• Boundary Conditions : ψ(x<0)=0 and ψ(x>L)=0

Using Boundary Conditions we get,

H - Hamiltonian Operator

Figure - Infinite Potential Well

Particular Solution-
For second derivative of any function,we use the following equation for approximation of
differentiation.
Including Numpy package

• Creating 1D Vector
• Creating Laplacian
• Calculting Hamiltonian of wave function ψ

Including scipy.Linalg

• Diagonalise the Hamitonian matrix

Results:

Solution for well having width 12 a.u. Solution for well having width 10 a.u.
no of wave functions 5 no of wave functions 3
Problems Faced:

• Numpy functions used central difference calculation are new to us.

• Plotting wave functions , Unable to implement the concept of energy
level in the graph.
Solving Schrodinger Time-Indepedent Equation for
Finite Potential Well.

Schrodinger Equation inside well i.e Region 2

Schrodinger Equation outside well i.e Region 1 and Region 3

Figure - Finite Potential 1D Well

Applying boundary conditions
• Wave function is contineous and differentiable at +L/2 & -L/2 .

Solution of Region 1 and 3 is exponential

decaying function.

Solution of Region 2 is
oscillating function.

for even symmetry: for odd symmetry:

Creating a potential well using step function.

Calculating 3 point Laplacian using central difference method.

Creating a Hamiltonian matrix and find diagonalise it
diagonalise_hamiltonian() function.
Calculating the Total number of wave functions [n].
Results :

Output1: well width 2 a.u & Output2: well width 4 a.u &
depth 20 a.u depth 20 a.u
Problems Faced:

• Numpy functions used central difference calculation are new to us.

• Plotting wave functions , Unable to implement the concept of energy
level in the graph.
End