Assignments and Guidelines of

Quantum Mechanics and Applications Lab (Practical)

Paper Code: PHSACOR11P

25% of the hours, on an average, allotted for this lab component per week, should be devoted regularly to
the detailed discussions on the underlying theory of the following numerical methods including efficiency
of the methods in each case and to the discussion on the results of the assignments performed in the
previous class. Initial assignments in this list are included here to prepare the students for writing the
programmes mentioned in the syllabus. The programmes may be written either in Python or in Octave.
It is recommended to use an IDE, preferably Spyder for Python and gnu Octave for Octave, to write
programs by the students. For documentation and sharing purpose notebook applications like Jupyter
(or any online IDE/notebook) may also be used.

1. A spin-1/2 is placed within a magnetic ~

 fieldB along x-direction so that the interaction Hamiltonian
0 1 ~
is given by Ĥ = g Ŝx B where, Ŝx = . Construct the time evolution operator Û (t) and plot
1 0 2  
1 0 ~
the time variation of probability of finding the particle in either up or down state of Ŝz =
0 −1 2
with time.

Guideline: Use numpy.linalg.eig

  to find eigenvalues and eigenvectors of Ĥ, which will be required
iĤt
to construct Û (t) = exp − ~ by similarity transformation. Initial state may be chosen in
either up or down state of Ŝz . Use matplotlib to plot time variation of probability and relate the
period of the oscillatory behaviour of the plot with the values of g, B and ~.

2. Solve numerically the transcendental equation to find energy eigenvalues of the bound states of a
particle in an one dimensional square well of finite depth.

Guideline: Find the transcendental equation analytically before solving it by bisection method,
taking care of multiple roots. The number of allowed energy eigenvalues (and hence of bound
stationary states) in relation with different depth and width of the well (few cases only) should
be noted.

3. Find the energy eigenvalues and eigenfunctions for the ground state and the first excited stationary
state for one dimensional square well of infinite depth, using direct matrix method – by writing the
method of finite differences in matrix form.

Guideline: Discretise the energy eigenvalue equation with relevant boundary conditions into
finite difference equations and write those equations in the form of matrix eigenvalue equations.
To solve it use numpy.linalg.eig/scipy.linalg.eig in Python or eig library function in Octave. Plot
the probability distributions for position measurement corresponding to respective wave-functions

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 using plotting facilities available in the respective languages.Use scipy.integrate.simps (in Python)
or trapz command (in Octave) for normalization.

4. Find the energy eigenvalues and eigenfunctions for the ground state and the first excited stationary
state for one dimensional square well of infinite depth, using shooting method.

Guideline: Apply shooting method for solving the relevant energy eigenvalue equation. Use
scipy.integrate.odeint (in Python) or lsode (in Octave) as integrator. As multiple eigenvalues
exist, the use of bisection root finding method is recommended to find the energy eigenval-
ues precisely. Plot the probability distributions for position measurement corresponding to
respective wave-functions using plotting facilities available in the respective languages. Use
scipy.integrate.simps (in Python) or trapz command (in Octave) for normalization.

5. Find the energy eigenvalues and eigenfunctions of a linear harmonic oscillator in one dimension.

Guideline: Apply either direct matrix method or shooting method as applied in the previous
assignments. Only energy eigenvalues of the ground state and the first excited state are to be
computed along with the plot of corresponding probability distributions of position measurement.

6. From the analytical solutions of Hydrogen atom energy eigenvalue problem check numerically the
orthonormality conditions of stationary states and plot the radial and angular distribution of prob-
ability for finding position of the electron, in ground state and in first excited states.

Guideline: Use scipy.special (for Python)or gnu scientific library (for Octave) for special func-
tions and scipy.integrate (for Python) or quad function (for Octave). Plot the angular distribution
in polar plot using matplotlib.pyplot.polar (in Python) or polar command (in Octave).

7. Solve the s-wave Schroedinger equation (radial part) with Coulomb potential for the ground state
and the first excited state of the hydrogen atom:
d2 u(r) 2µ e2
= −A(r)u(r), A(r) = [E − V (r)] , where, V (r) = − .
dr2 ~2 r
Here, µ is the reduced mass of the electron. Obtain the energy eigenvalues and plot the corresponding
radial probability distributions. Remember that the ground state energy of the hydrogen atom is
−13.6 eV. Take e =3.795 (eVÅ)1/2 , ~c = 1973 (eVÅ) and µ = 0.511 × 106 eV/c2 .

Guideline: The differential equation must be written in a dimensionless form first, by scaling the
variables with suitable physical constants, e.g. radial distance is to be scaled by Bohr radius =
5.29×10−11 m, which may be calculated from the constants displayed in the assignment itself. Use
either shooting method or direct matrix method, as outlined in the previous assignments. Plot
the radial probability distribution and compare it with plots obtained from analytical solutions
as implemented in the previous assignment.

8. Solve the s-wave radial Schroedinger equation for the ground state, with the screened coulomb
potential, for an atom:
d2 u(r) 2µ e2 −r/a
= −A(r)u(r), A(r) = [E − V (r)] , where, V (r) = − e .
dr2 ~2 r

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 Here, µ is the reduced mass of the electron (which can be chosen to be the mass of an electron).
Obtain the energy eigenvalue and plot the corresponding radial probability distribution. Remember
that the ground state energy is expected to be −12 eV. Take e =3.795 (eVÅ)1/2 , ~c = 1973 (eVÅ)
and µ = 0.511 × 106 eV/c2 and a = 3Å, 5Å, 7Å.

Guideline: The differential equation must be written in a dimensionless form first, by scaling
the variables with suitable physical constants, available from the supplied values. Use either
shooting method or direct matrix method, as outlined in the previous assignments. Plot the
radial probability distribution as implemented in the previous assignment.

9. Solve the s-wave radial Schroedinger equation for the ground state with the anharmonic oscillator
potential, for a particle of mass µ:

d2 u(r) 2µ 1 2 1 3
= −A(r)u(r), A(r) = [E − V (r)] , where, V (r) = kr + br .
dr2 ~2 2 3
Obtain the energy eigenvalue and plot the corresponding radial probability distribution. Choose
µ = 940 MeV/c2 , k = 100 MeV fm−2 , b = 0, 10, 30 MeV fm−3 . In these units, c~ = 197.3 MeV fm.
The ground state energy is expected to lie between 90 and 110 MeV for all three cases.

Guideline: The differential equation must be written in a dimensionless form first, by scaling
the variables with suitable physical constants, available from the supplied values. Use either
shooting method or direct matrix method, as outlined in the previous assignments. Plot the
radial probability distribution as implemented in the previous assignment.

10. Solve the s-wave radial Schroedinger equation, with Morse Potential, for the ground state of the
vibrations of hydrogen molecule:

d2 u(r) 2µ 
−2ar0 −ar0
 r − r0
= −A(r)u(r), A(r) = [E − V (r)] , where, V (r) = D e − e , r0 = .
dr2 ~2 r
Obtain the energy eigenvalue and plot the corresponding radial probability distribution. Take µ =
940 × 106 eV/c2 , D = 0.755501eV, a = 1.44, r0 = 0.131349Å.

Guideline: The differential equation must be written in a dimensionless form first, by scaling
the variables with suitable physical constants, available from the supplied values. Use either
shooting method or direct matrix method, as outlined in the previous assignments. Plot the
radial probability distribution as implemented in the previous assignment.

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