Quantum Mechanics Simulation

David McLean c3120668

2014-04-16
Quantum mechanics simulations from CUPS may be used to examine solutions
to the time-independent and time-dependent Schrdinger equations without excess
mathematical complexity. Through these simulations, behaviour of an electrons
wavefunction over time, a particle in an nite square well, a wavefunction meeting
a potential step, and another meeting a wall were examined in turn and discussed.
1 Introduction
The time-independent Schrdinger equation, displayed below, is a dierential equation describ-
ing the energy values in a one-dimensional system.
h
2
2m
d
2
(x)
dx
2
+U(x)(x) = E(x)
This dierential equation describes a function, (x), known as the wavefunction of the particle
in the system. For any physically-possible particle, the solutions to the Schrdinger equation
must meet certain properties. These are:
Continuity must be continuous over the whole domain.
Dierentiability
d(x)
dx
must existit also must be continuous.
Normalisation

(x)
2

dx = 1, or the probability of nding the particle somewhere by

searching over all space is one.
For a particle in an innite square well of width L, the time-independent Schrdinger equation
has the solutions:

n
(x) =

2
L
sin
n
L
x, n = 1, 2, 3, . . .
n represents the possible valid energy levels for the particle. These energies are quantised,
such that the particle can only have exactly these allowable levels of energy and cant exist in
between two energy levels.
Finding a solution for for any particular particle involves complicated mathematics, even
for a simplied case such as an innite square well. Therefore, for more complicated scenarios
it can be helpful to use a computer simulation rather than manually performing the relevant
maths.
1
Figure 1: A Gaussian wavepacket.
CUPS provides a suite of quantum mechanics simulations, which may be used to examine
various aspects of quantum-level behaviour without requiring complicated mathematics on the
users part.
We shall consider properties of quantum particles using several of these simulators, in order
to:
1. Observe how wavepackets evolve in time.
2. Explore normalisation, calculation of expectation values, and time development of wave-
functiosn in a square well potential.
3. Calculate solutions to the Schrdinger equation for well and barrier potentials.
2 Results and Discussion
2.1 Quantum Mechanical Time Development
The results in g. 1 are consistent with the Heisenberg Uncertainty Principle. As applied to
position and momentum, the Principle requires that xp
x

h
2
, and:
x = 0.2 nm
p
x
= 2.5 h
= xp
x
= 0.2 nm2.5h
=
h
2
Therefore this result is consistent with the Principle. This is unsurprising, as a Gaussian
wavepacket is dened as the minimum uncertainty wavepacket, i.e., the wavepacket with the
2
Figure 2: A Lorentzian wavepacket.
lowest possible uncertainty in both position and momentum. (The minimum uncertainty is
given by xp
x
=
h
2
, by denition.)
For the Lorentzian wavepacket in g. 2,
xp
x
= 0.69h
0.69h >
h
2
, which similarly agrees with the Heisenberg Uncertainty Principle.
Running the simulation with a Gaussian wavepacket, as depicted in g. 3, results in the
wavefunction spreading out and moving to the right.
This behaviour is explained by the momentum (lower) plot in the gure: The waveforms
momentum distribution mostly comprises positive momentum components, so the wavefunction
on the whole also has mostly-positive momentum. This translates to motion-to-the-right, as
weve dened right to be the positive x direction.
The wavefunction spreads out over time since the momentum distribution is not uniform:
Some components of it are smaller than others, as may be observed on the plot. This means
that some components of the wavefunction itself will move slower or faster than other
components, resulting in the wavefunction spreading out over time as some components leave
others behind.
From this run, the following values were recorded:
xp
x
(1 fs) = 0.82h
xp
x
(2 fs) = 1.39h
3
Figure 3: A run of the simulation for the Gaussian wavepacket.
Figure 4: The setup for simulation with x reduced by half.
4
Figure 5: Results of running the reduced-uncertainty simulation (g. 4) for 2 fs.
For the run in g. 4, the simulation was recongured to the following parameters:
x = 0.1 nm
p
x
= 4.97h
xp
x
=
h
2
Halving the position uncertainty x for a Gaussian wavepacket must necessary double the
momentum uncertainty p
x
(since otherwise the total uncertainty would be <
h
2
), so the mo-
mentum distribution widens by a factor of two.
When the simulation is permitted to run for 2 fs with the above parameters, it produces the
waveform shown in g. 5 and the following values:
xp
x
(2 fs) = 5.46h
Since the momentum distribution is wider , the o-peak momentum components contribute
more to the wavepacket, causing it to spread out much faster. As we can see from the gures,
this means our total uncertainty rises much more quickly; in the same amount of time (2 fs),
the uncertainty has grown about four times faster.
This experiment exemplies that, fundamentally, it is impossible to know with exact certainty
particular properties of quantum-level particles. With a classical particle, we can easily claim to
know x and p
x
simultaneously, perhaps through application of Newtons equations of motion;
with a quantum particle, were always restricted by Heisenbergs uncertainty principle, such
that we cant possibly know x and p
x
to any more precision than that given by xp
x

h
2
.
The result of this is that, as seen in our simulations, we can only accurately represent x and
p
x
as probability distributions rather than discrete points. This has the eect that quantum
5
Figure 6: A nite square well 300 eV deep.
particles are indistinguishable. Classical particles can be distinguished, i.e., if two particles are
released at t = 0, it will still be possible to determine which particle is which at a later time.
With quantum particles, since their exact positions are unknown there is no way to conrm
which of two particles is which.
2.2 One Dimensional Bound State Problems
The wavefunction in g. 7 is not a physically allowable wavefunction because it does not satisfy
the normalisation condition. This condition is expressed by the integral:

(x)

dx = 1
The wavefunction shown does not satisfy this condition because lim
x
(x) = ; all physically-
allowable wavefunctions have that lim
x
(x) = 0.
The six allowable levels of binding energy
(which produce physically-allowable wavefunc-
tions) may be approximated for an innite
square well as:
9.4 eV
37.6 eV
85 eV
150 eV
235 eV
338 eV
6
Figure 7: The wavefunction for an electron at E = 150 EV in the square well from g. 6.
Figure 8: The eigenvalues calculated for g. 6 by the simulation.
7
Figure 9: The wavefunctions for the rst, fourth, and sixth energy levels in g. 6.
The exact binding energies, as calculated by
the simulation (shown in g. 8), are:
7.59 eV
30.28 eV
67.8 eV
119.56 eV
104.33 eV
258.57 eV
The actual binding energies are somewhat lower than those predicted for an innite square
well; with a nite square well, the wavefunction exponentially decays within the walls rather
than simply equalling zero. This eectively enlarges the well somewhat, so particles are
conned to a larger space, and hence require less energy to be so conned; thus, the energy
levels are lower in a nite well.
Indeed, valid wavefunctions for this nite square well (some of which are shown in g. 9)
undergo exponential decay while inside the walls of the well. This means that the probability
distribution for the particle has a non-zero probability inside the walls, which means its actually
possible (if unlikely) to nd the particle inside the walls! Classical mechanics, by contrast, holds
that this is impossible.
2.3 Normalisation and Expectation Values in a Finite Square Well
Using the square well from g. 6, several normalisation and expectation integrals were calculated.
First, the following integral was calculated, as shown in g. 10.

(x) 1 (x) dx = 1
This integral represents the normalised probability distribution for the particle, summed over
8
Figure 10: The integral applied to the 1 operator.
all space. Since the particle exists, the probability of nding it somewhere in space is one: a
certainty.
The below integral is calculated in g. 11.

(x) x(x) dx = 0
This integral represents the average value of x, or the particles average position. It comes
out as zero because the particles mean position is the centre of the square well. Interestingly,
as you can see from the graphs, the particles actual probability of being in the middle of the
well is practically zero; its much more likely for it to be at x = 0.5. For the scenario were
examining, this result, x = 0, remains the same regardless of the value of n chosen for
n
.
Integrating for operators E and V (see gs. 12 and 13) produces the following results (after
adjusting so that the base of the well is E = 0 eV):
E = 7.5889 eV
V = 0.7766 eV
= K = E V = 6.8123 eV
These results are unsurprising; the measurements used were taken at the lowest energy level
n = 1, so the potential energy is correspondingly low and most of the total energy is in the form
of kinetic energy.
We can also calculate the kinetic energy by representing it in the form

p
2
2m

.
9
Figure 11: The integral applied to the x operator.
Figure 12: The integral applied to the E operator.
10
Figure 13: The integral applied to the V operator.
Figure 14: The integral applied to the
d
2
dx
2
operator.
11
The expectation value for the p
2
operator may be found by:
p
2
= h
2
d
2
dx
2

d
2
dx
2

= 178.6299 10
20
m
2
=

p
2

= 1.98658 10
38
=

p
2
2m

= 6.805 77 eV
Where

d
2
dx
2

was found using our simulator (see g. 14). This value for K is slightly lower
than that calculated using E V .
The process of normalising a wavefunction involves choosing constants appropriately such that

(x)

2
dx = 1; satisfying this condition is necessary for the wavefunction to be physically
meaningful. (This integral may also be written

(x) (x) dx = 1, where

(x) denotes a
complex conjugate.)
Expectation values are a means whereby theoretical wavefunctions may be practically related
to particles. The expectation value for an operator O is given by the integral

(x) O(x) dx =
O, and such values are representative of the average value for the relevant operator; for ex-
ample, x gives the mean value of x (the position) wed expect the particle to have over a
large number of measurements. Although generally quantum particles are unpredictable, us-
ing expectation values allows for reducing their properties to actual on-average close-enough
numbers and hence for making simpler predictions about quantum behaviour.
2.4 Stationary States in One Dimension
The scenario of a particle hitting a potential step was simulated in g. 15; the blue and purple
sections of the waveform shown actually have opposite direction, so the waveform is sinusoidal
before it hits the step and exponentially-decaying after.
These results are as expected, since this combination of a sinusoid and an exponential function
satises the Schrdinger equation for this scenario. The sinusoid component is analogous to
the square-well case, while the exponential decay ensures that the wavefunction satises the
continuity and normalisation requirements at the boundary. Note that, much like the square-
well case, this wavefunction allows for the unlikely possibility that the particle may be found
inside the step, which classical mechanics holds to be impossible.
The wavelength for this sinusoid was estimated to be:

0.5 eV
1.7 nm
When the particles energy was reduced to 0.25 eV (g. 16), the new wavelength was estimated
to be:

0.25 eV
3 nm
Generally, a wavefunction for a particle of energy E interacting with a step function of height
V will be in the form:
(x) =

Asin(kx) +Bcos(kx) if E > V

Ce
k

x
if E < V
12
Figure 15: Simulation of a 0.5 eV particle hitting a potential step of 1 eV.
Figure 16: Simulation of a 0.25 eV particle hitting a potential step of 1 eV.
13
Figure 17: Simulation of a 0.5 eV particle hitting a 1 nm-thick square barrier of height 1 eV.
This does not correspond to the classical expectation, which would hold that (x) = 0 where
E < V , i.e., that the particle cannot penetrate the barrier at all.
When the 0.5 eV particle was simulated colliding with a square barrier 1 nm thick and 1 eV
high (see g. 17, the following reection and transmission values were determined:
R = 0.9971
T = 0.0029
T could be increased by reducing the barriers width; as seen in g. 18, reducing the barrier to
0.8 nm produced:
R = 0.9877
T = 0.0123
A larger change in the barrier width would have a correspondingly larger impact.
The simulation was used to graph the transmission and reection probabilities for the 1 nm-
thick square barrier when exposed to a range of particle energies (from 0.5 eV to 5.5 eV); the
resulting graph is in g. 19.
From the graph, we may note that even when the particle has as much energy as the potential
wall (1 eV), still only about half the particles are actually transmitted through the barrier.
Therefore signicant energy loss is still incurred. Almost-total transmission is only achieved
when the particle has about 1.4 eV, which is signicantly higher than the potential wall.
To enable signicant tunneling, semiconductors must increase T substantially and hence
must contain thinner barriers than 1 nm. As shown by the simulation, a reduction in width by
0.2 nm increased T by a factor of four; further reduction should improve tunneling potential
exponentially.
14
Figure 18: Simulation of a 0.5 eV particle hitting a 0.8 nm-thick square barrier of height 1 eV.
Figure 19: The transmision and reection probabilities calculated for a 1 nm-thick square barrier
for particle energies ranging from 0.5 eV to 5.5 eV.
15
3 Conclusion
Section 2.1 illustrated the signicance of Heisenbergs uncertainty principle and demonstrated
that quantum particles are indistinguishable; this simulation showed that properties of quantum
particles such as x and p
x
may only be represented as probability distributions rather than as
exact values, since fundamentally it is impossible to know any specic value with accuracy
greater than allowed by xp
x

h
2
.
Section 2.2 highlighted the quantisation of energy levels for quantum particles, such that only
particular discrete energy levels are physically possible. The six acceptable energy levels for one
such particle, within a nite square well, were determined by the simulation; this also showed
that particles in nite square wells have lower energies than particles in innite square wells,
since the latter cannot exist outside the well.
Section 2.3 demonstrated the principles of normalisation and expectation values and their
importance in performing measurements on quantum-level systems. Expectation values were
found for position and energy, and the necessity of these values was discussed.
Section 2.4 examined the behaviour of a quantum particle meeting a potential step or wall, and
in particular how this relates to quantum tunneling. Transmission and reection probabilities
were calculated (with reection probabilities consistently being much higher), and recommen-
dations were made regarding means of maximising transmission.
On the whole, these simulations allowed for exploring and discussing many aspects of quantum
mechanics in a convenient, minimal-arithmetic fashion.
16