Two-Particle Schrödinger Equation and Correlation
Function Animations of Wavepacket-Wavepacket Scattering
Bachelor of Science Thesis Requirement
David J. Vediner
Oregon State University
Department of Physics
Rubin H. Landau, Advisor
Abstract
Using several improvements developed over the previous few
decades, an algorithm which numerically solves the two-particle,
time-dependent Schrödinger equation is assembled and tested.
Of particular interest is analysis of the correlation between the
two particles. Plots and animations of the scattering of two
wavepackets in both one and two dimensions can be found on the
World Wide Web. Sections one through three were adapted from a
previous paper by Maestri, Landau, and Paez.
1. Introduction
Examples in quantum mechanics textbooks are often solutions of the
time-independent Schrödinger equation, presenting animations
of a single particle interacting with an external potential.
While this is a clear and easy to understand picture of what is
happening in this process, a more realistic solution would
involve the time-dependent Schrödinger equation with two (or
more) wavepackets interacting in some external potential.
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Figure 1: A time sequence of a Gaussian wavepacket scattering from
a square barrier as taken from the textbook by Schiff
[1]. The mean energy equals the barrier height.
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In the classic quantum mechanics text by Schiff [1],
examples of realistic quantum scattering are produced by computer
simulations of wave packets colliding with square potential
barriers and wells. While Fig. 1 is a good
visualization of a simple quantum scattering process, the method
developed in this paper presumably extends the realism of such
quantum scattering animations. In addition, our extension goes
beyond the treatment found in most computational physics texts
which concentrate on one-particle wavepackets
[2,3,4], or highly restricted forms of
two-particle wavepackets [5].
The simulations shown in Fig. 1 were based on the
1967 finite-difference algorithms developed by Goldberg et
al. [6]. Those simulations, while revealing, had
problems with stability and probability conservation. A decade
later, Cakmak and Askar [7] solved the stability
problem by using a better approximation for the time derivative.
After yet another decade, Visscher [8] solved the
probability conservation problem by solving for the real and
imaginary parts of the wave function at slightly different
("staggered") times.
In this paper we combine the advances of the last 20 years and
extend them to the numerical solution of the two
particle-in contrast to the one particle
-time-dependent Schrödinger equation. Other than being
independent of spin, no assumptions are made regarding the
functional form of the interaction or initial conditions, and, in
particular, there is no requirement of separation into relative
and center-of-mass variables [5]. The method is simple,
explicit, robust, easy to modify, memory preserving, and may have
research applications. However, high precision does require small
time and space steps, and, consequently, long running times. A
similar approach for the time-dependent one-particle
Schrödinger equation in a two-dimensional space has also been
studied [4].
2. Two-Particle Schrödinger Equation
We begin with the two-particle time-dependent Schrödinger
equation
where ℏ
and there are two spatial dimensions. The subscripts
denote each of two particles. Instead of
, however, we will output the probability density, defined as
This function tells us the probability that particle 1 is located
at
while particle 2 is located at
at some time
.
We also have the additional constraint of normalization,
which tells us that particles 1 and 2 must be located somewhere
in space at all times.
Visualizing
, however, can be very difficult; we
do not have the necessary intuition to immediately grasp the
meaning of a function over two spatial variables which do not
correspond to two physically orthogonal dimensions. Therefore,
we introduce two one-particle density functions and define them as
These one-particle density functions allow us to view the process
as two separate wavepackets colliding. Of course, separation
into two density functions introduces other issues, particularly
and most interestingly particle correlation, which is discussed
in detail in § 4.
If particles 1 and 2 are identical, then their total wave
function should be symmetric or antisymmetric under interchange
of the particles. We impose this condition on our numerical
solution
, by forming the combinations
The cross term in (7) places an additional correlation into
the wavepackets.
3. Numerical Method
We solve the two-particle Schrödinger equation (1)
using a finite difference method that converts the partial
differential equation into a set of simultaneous, algebraic
equations. A two-dimensional array must be set up so the function
can be evaluated on a grid of discrete values
[6]:
where
,
, and
are integers. The spatial part of the
algorithm is based on Taylor expansions of
in
both the
and
variables up to
; for example,
Using the discrete notation introduced in equation
(8), the RHS of the Schrödinger equation
(1) now becomes:
Using the formal solution to the time-dependent Schrödinger
equation (1) and a forward-difference approximation for
the time evolution operator we can express the time derivative in
the Schrödinger equation in terms of finite time differences:
This approximation scheme is unstable, however, since the term
multiplying
has eigenvalue
and modulus
; this means that the modulus of the wave
function increases with each time step [2]. Using a
central difference algorithm also based on the formal solution
(11) we can improve the stability [7]:
where we have assumed a "square" grid (
)
and formed the ratio
.
This algorithm has the advantage of increasing stability and only
two previous time values must be stored at any time to determine
all future solutions by iteration. An implicit solution
would determine all future solutions in one step, but would
require the inversion of exceedingly large matrices.
While the explicit method (13) produces a solution which
is stable and second-order accurate in time it does not conserve
probability well. Visscher [8] has deduced an
improvement which takes advantage of the extra degree of freedom
provided by the complexity of the wave function to preserve
probability better. We can implement this extra accuracy by
separating the wavefunction into real and imaginary parts,
and extending this separation to the previous algorithm
(13) to arrive at a pair of coupled equations:
Visscher's advance is in evaluating the real and
imaginary parts of the wave function at slightly different
(staggered) times,
and using a definition for probability density that differs for
integer and half-integer time steps,
These definitions reduce to the standard one for infinitesimal
.
The advantage comes from an algebraic cancellation of errors so that probability is conserved.
Output from the program using the parameters listed in table
can be seen in Fig. 2. Notice that
displaying the two one-particle density functions
and
, as in Fig. ,
separately results in a clear picture of what is happening. A
two-dimensional plot of the two-particle density function
is less intuitive.
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Figure 2: Six frames from an m-10m animation of the two
one-particle density functions. In the frames at
and
the particles are interacting, while the other frames
(mostly) have the particles relatively separated. It is quite
clear the the particle which barely moves throughout the sequence
is the heavier particle. Also notice the "edge" interaction
effects in the last two frames.
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Table 1: Parameters for a m-10m collision in a repulsive square
well potential.
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4. Particle Correlation
4.1 The Correlation Function
An integral step in the derivation of § 2 is the separation of
the (considering just two particles) two-particle density density
function into two one-particle density functions to get:
Once we have extracted both of the one particle density
functions, we can combine them into a two-particle density
function:
Yet, unless the two particles are completely independent
this equation leaves out all correlations between the particles.
To complete this relation, we must introduce a function over both
the spatial variables and time which accounts for the difference
between the two one-particle density functions multiplied and the
two-particle density function. We call this function the
correlation function and use
to represent it. We
also define the correlation function so that it is equal to zero,
instead of one, when the particles are completely uncorrelated:
Solving for
we see that:
We notice that the correlation function, as defined, is
a function of two spatial variables and time.
A good question to ask is "what is the expected behavior of this
function?" Because the correlation function is defined so that
it tells us the multiplicative difference (with a translation)
between the two-particle density and the product of the
one-particle densities, we expect
to be large when the two
particles are strongly correlated and zero when the two particles
are uncorrelated. But when are the particles correlated and when
are they uncorrelated?
The particles are initially far enough apart from one another that
they can't "see" (interact with) each other, that is, their
potentials do not significantly overlap. It makes sense to
conclude that the particles, when in such a configuration, would
be uncorrelated. Therefore, we would expect the correlation
function to be initially zero, or very close to it. When the
particles are interacting (colliding), however, each one is very
much aware of the presence of the other, leading to a high level
of correlation. We should expect the correlation function to
reflect this. Ideally, after collision the particles are once
again separate and distinct, and the correlation should again be
zero.
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Figure 3: Six frames from an animation of the correlation function
using parameters from table 1. The frames at
and
are when the two particles are colliding. The
frames at
and
are when the two particles
should be uncorrelated. In the last two frames the particles are
colliding with the wall of the potential barrier. Notice that
none of the expected features of the correlation function can be
seen in these frames.
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Implementation of the correlation output is straightforward and
only requires modification of the output routines. Six frames
from an animation of the correlation function can be seen in Fig.
3. It is immediately clear that this
function is not very illuminating in part because it does not
match the expected characteristics of the correlation function.
To begin with, the animation does not stay close to zero when the
particles are expected to be non-interacting. Also, there is no
noticeable change in the behavior of the function when the
particles are interacting. Lastly, the function does not seem to
go to zero after the particles have interacted and should once
again be separate, although this could partially be an effect from
collisions with the edge of the potential box.
Clearly, something is amiss with either our correlation function
generating routines, or with our definition of the correlation
function. Checking over our definition we see that it is
probably reasonable, so we are left to examine our routines. What
we discover is that while the problem is in our routines, the
solution lies in changing our definition.
4.2 The Redistributed Correlation Function
When considering equation (24), one notices that the
correlation function is really a measure (over both space and
time) of the ratio between the two-particle density function and
the product of the two one-particle density functions; indeed,
that is exactly how we defined the function. However, in order
for this function to give meaningful information, the precision of
the algorithms must be significantly better than the precision of
the computer hardware. Gaussian distributions, which the
particle densities are modeled as, fall to zero very rapidly.
Therefore, the numbers being entered into these algorithms (and
which we divide by) are extremely small and presumably noisy for
the vast majority of the space over which the correlation
function is calculated. This yields mostly useless results, or, at
the very least, introduces serious artifacts into the animations
which hopelessly cloud the desired effects.
How do we get around this problem? What we need to do is multiply
the already defined correlation function by another function
which distributes the emphasis where it should be, that is,
to where the gaussian distributions make the particle densities
significant. It is obvious that such a redistribution function is
the two-dimensional particle density. However, instead of this
function being the two-particle density function, we use the
product of the two one-particle density functions. We do this to
make the operation of multiplying by the particle density
precisely the same as redefining the correlation function to be
not the ratio, but the difference between the two-particle
density function and the product of the two one-particle density
functions [compare equation (27) with equation
(24)]. Using a difference automatically places the
emphasis where we would like it.
To define this redistributed correlation function, we multiply
both sides of equation (24) by
:
and then absorb this extra factor into our definition of
the redistributed correlation function (
):
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Figure 4: Six frames from an animation of the redistributed
correlation function using parameters from table 1. The
frames at
and
are when the particles are
interacting. The last two frames include boundary effects. The
spatial axes are in
units.
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Frames from an animation of the redistributed correlation can be
seen in Fig. 4. While it is immediately
obvious that this new function is more well-behaved (more like
our original expectations) than our previous definition, our new
definition still does not seem to go to zero (or close to it)
after the particles have "finished" interacting. The
function seems to demonstrate that there is a some kind of
"correlation residue" left over from the interaction. While
this "residue" is relatively small (it seems to be
approximately twenty percent of the maximum value of the
correlation function), it is easily large enough to warrant
further investigation. However, it is difficult to draw any
conclusions regarding this effect from Fig. 4
because shortly after the interaction the data becomes hopelessly
tainted by interactions with the side of the potential box. The
solution to this problem is readily apparent; make the box
larger. This will provide more time and space over which the
particles should be uncorrelated and not interacting with the
wall.
Table 2 demonstrates the parameters used to make the
potential well twice as large in both spatial dimensions. To
achieve this, we make
larger by a factor of two, and,
to maintain stability, we should therefore increase
by
a factor of
[see our definition of
in
equation (13)]. However, we actually decrease
by a factor of four. This is reflected in the
change of parameters between Table 1 and Table
. This introduces a concern of stability, but analysis
of program output shows that it is stable. Because of this
change in resolution, the time scales in Fig.
4 and Fig. are
significantly different.
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Table 2: Parameters for a m-10m collision in a square well
potential twice as large as table 1 in both spatial
dimensions.
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Fig. 5 shows six frames from an animation of
the correlation function in a larger potential "box". The
frames focus on the time between particle collision and
interaction with the wall. Comparing Fig. 5
with Fig. 4, we see the same general behavior
but with one important distinction. Given more time and space, it
seems as though this correlation "residue" does actually get
smaller. Over the interval of the animation, the function goes
from approximately twenty percent of the maximum right after
collision (the maximum being when the particles are most strongly
interacting) to approximately three to five percent of the
maximum just before potential wall interaction.
4.3 One-Dimensional Correlation and Conclusions
For two particles, the correlation function is clearly a function
of the two spatial variables. However, are two variables really
necessary to convey the necessary correlation information? We
started out trying to leap directly into a one-dimensional
correlation function, but could not get it to behave properly.
Part of the problem was unrealized at that point, namely the
problems inherent to the definition in equation (24) as
discussed in § 4.2. The other part of the problem was with the
issue of how to best reduce the two spatial variables into one.
What subsection of the two dimensional space should be sampled
over to define the one dimension? Perhaps
? Can
it be as simple as just defining a line in the two dimensional
space, or should we use something more sophisticated?
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Figure 5: Six frames from an animation of the redistributed
correlation function in a potential well twice as large in both
spatial dimensions as the previous figures. This sequence begins
at the time of collision (maximum interaction) and ends by hitting
the potential wall. Notice that the spatial axes are in
units, so this box really is four times larger in area
than the previous one, even though both are "50" units square.
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Because there was little progress on the one dimensional front,
we decided to move to a two dimensional correlation function,
which we reasoned should be straightforward enough to extract.
With the exception of the difficulties of § 4.2, it was, and we
soon had reasonable correlation output. In hindsight, moving to
two-dimensions was a good move because we can now build our
insight into the one-dimensional correlation function on somewhat
more solid ground, now being in possession of a better
understanding of the two-dimensional version. Pursuing the
one-dimensional correlation function is the next step.
Based on the output seen in the previous figures and the
animations seen on the World Wide Web [9,10], we
feel that the correlation output demonstrates that the two
one-particle density functions contain useful information and
allow us to visualize this problem as two distinct particles
interacting. The correlation function shows us that the particles
are not always in such a distinct state, but that is exactly as
expected. We feel that analysis of the correlation function is a
useful tool for gaining a deeper understanding of what is taking
place in the collisions.
Acknowledgments
I would like to thank Prof. Rubin Landau for his support in this
project. I would also like to thank both Prof. Landau and Jon
J.V. Maestri for their development of the wavepacket-wavepacket
interaction code and algorithms. Additionally, the previous
papers written by Prof. Landau, Jon Maestri, and Manuel J.
Páez [11] were very helpful in developing § 1
through § 3.
References
- [1]
- L.I. Schiff, Quantum Mechanics (third
edition), McGraw-Hill, New York (1968), p 106.
- [2]
- S.E. Koonin, Computational Physics,
Benjamin, Menlo Park, 176-178 (1986).
- [3]
- N.J. Giordano, Computational Physics, Prentice
Hall, Upper Saddle River, 280-299 (1997).
- [4]
- R.H. Landau and M.J. Paez, Computational
Physics, Problem Solving With Computers, Wiley, New York,
399-408 (1997).
- [5]
- S. Brandt and H.D. Dahmen, Quantum Mechanics on
the Personal Computer, Chapt. 5, Springer-Verlag, Berlin, 82-92
(1990).
- [6]
- A. Goldberg, H. M. Schey, and J. L. Schwartz,
Computer-Generated Motion Pictures of One-Dimensional
Quantum-Mechanical Transmission and Reflection Phenomena,
Amer. J. Phys., 35, 177-186 (1967).
- [7]
- A. Askar and A.S. Cakmak, Explicit
Integration Method for the Time-Dependent Schrödinger Equation for Collision
Problems, J. Chem. Phys., 68, 2794-2798 (1978).
- [8]
- P.B. Visscher, A Fast Explicit Algorithm
for the Time-Dependent Schrödinger Equation, Computers In
Physics, 596-598 (Nov/Dec 1991).
- [9]
- Movies of Wavepacket-Wavepacket Quantum Scattering,
href://nacphy.physics.orst.edu/ComPhys/PACKETS/
- [10]
- Movies of Wavepacket-Wavepacket Correlation Output,
href://www.physics.orst.edu/~vedinerd/correlation/
- [11]
- J.J.V. Maestri, R.H. Landau, and Manuel J. Páez,
Two-Particle Schrödinger Equation Animations of
Wavepacket-Wavepacket Scattering Accepted for publication,
American Journal of Physics (Sept. 2000).
- [12]
- Our movies are animated gifs that can be viewed with any Web
browser, or viewed and controlled with a movie player such as
Apple's QuickTime. To create them, we have our C code
packets.c output files of wavefunction data for each time. We
plot each data file with the Unix program gnuplot to
produce one frame, and then convert the plots to gif files. We
then use gifmerge (Mark Podlipec and Rene K. Mueller 1996,
http://www.the-labs.com/GIFMerge/) and gifsicle
(Eddie Kohler 1997, http://www.lcdf.org/gifsicle/) to
merge the frames into an animation. Further information and
instructions for making movies using different operating systems
and formats can be found on the Visualization Of Scientific
Data section of the Landau Research Group Web pages,
http://nacphy.physics.orst.edu/DATAVIS/datavis.html.
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