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The split-operator method applied to the time-dependent Schroedinger equation in some simple cases.

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The Split-Operator Method

Author:

Federico Cardenas fjc443

Professor:

Dr. Graeme Henkelman

fjc443

Introduction

Numerical simulations have become an important tool to understand and explain physical

phenomena that otherwise would be difficult and extenuating to treat. Nevertheless, these

numerical methods are not infallible and, in order to use them in the most efficient manner,

we need to understand their applicabilities as well as their limitations. As an exercise on these

regards, we will try to solve a fundamental problem on quantum mechanics using numerical

methods, namely the time-evolution of the Schrdinger equation (SE) using the split-operator

method. Understanding and modeling the dynamics of the SE has enormous applications

in quantum chemistry and the physical sciences and even though most of the contemporary

research is related to the complications of the many-body problem, understanding the behavior

of a single particle still is useful when approximations from a many-body to a one-body problem

are made. In the present study we will focus on the time-evolution of a single particle under

different time-independent potentials. The reason to do so is to restrict the scope of our work

to a simple and easy to model problem.

i~

t)i

t

(1)

i

(x, t) = U (t)(x, 0) = e ~

Rt

0

H(t0)dt0

(x, 0)

(2)

where U (t) is the time-evolution operator that translate the wavefunction forward in time by

an amount t.

U (t)|(0)i = |(t)i

(3)

fjc443

As we can easily see, U (t) is unitary. It is formally defined for a infinitesimal time translation

as

i

U (dt) = 1 Hdt

~

(4)

i t

U (t) = lim 1 H

N

~

N

N

= eiHt/~

(5)

The effect of the time-evolution operator on the energy eigenstates of a system can be easily

obtained by using the Taylor expansion of the exponential. The action of it reduces to,

(6)

This means that if we can diagonalize the Hamiltonian for a given system we can calculate the

time-evolution for any initial wavefunction |(x, 0)i by representing it in the eigenenergy basis.

|(x, 0)i =

an |En i

(7)

|(x, t)i =

an |En i

n

X

an eiEn t/~ |En i

n

(8)

We can see that the time-dependent wavefunction can be analytically calculated as long as the

Hamiltonian is diagonal. Lets see an example for a known time-dependent wavefunction

fjc443

Lets take the easiest Hamiltonian in which the potential, V (x) = 0, and we are left only with

the kinetic energy.

2

2

2

= p = ~

H

2m

2m x2

(9)

The initial state, (x, 0), is a Gaussian wavepacket with a propagation wavevector k0 .

x2

1

(x, 0) = q e 22 +ik0 x

(10)

is the standard deviation and the normalization factor has already been included. The

eigenfunctions, (k), of the Hamiltonian (9) are plane waves with energies given by the relation

p = ~k.

(k) = eikx

(11)

~2 k 2

2m

(12)

Ek =

Another way of saying this is that the Hamiltonian (9) is diagonal in k-space, or Fourier space.

The time-evolution is simply given by multiplying the wavefunction (11) times the phase factors

eiEk t/~ .

i~k2 t

2m

(k, 0)

(13)

fjc443

"

(k k0 )2 2

exp

(14)

the wavefunction in real space. We will have a continuous distribution of plane waves, but they

will obey a Gaussian distribution with mean k0 . The average k of the wavefunction will be k0

and this will cause (x, t) to move in time with an average k0 . The phase velocity, vp for each

plane wave will be

vp

Ek

~k

=

=

k

~k

2m

(15)

To get the wavefunction in real space, (x, t), we just calculate the inverse Fourier transform

of (13), now that we have the expression for (k, 0).

(x, t) = F

where (t) =

2

2

{(k, 0)} =

"

(x ik0 2 )2 k02 2

exp

2 (t)

4(t)

2

(16)

i~t

.

2m

"

1

(x k0 t)2

|(x, t)|2 =

exp

(t)

2 (t)

r

(t) =

2 +

~t

m

2

(17)

Equation (17) has been plotted for four different times in figure 1. The wavepacket moves to

the right, but the fact that each plane wave that conforms the wavepacket propagates at a

different speed produces a dispersion phenomenon that can be easily seen in the spreading of

the wavepacket given by

(t).

fjc443

0 and = 1 a0 . Atomic

units are used for the calculations.

The previous example was solved analytically because we knew the eigenenergies of the Hamiltonian; however, if we are incapable of diagonalizing the Hamiltonian analytically, we have to

approximate the time-evolution operator, U (t), in order to propagate the wavefunction in time.

Then, after discretization of time in small intervals t, we can apply the operator successively

to obtain the wavefunction n (x) at a time t = nt.

We can make several approximations, but for the purpose of brevity we will choose the one

whose numerical implementation is the easiest. The approach consists in splitting the operator

in two main parts, one that contains the kinetic energy part of the Hamiltonian, and another

that contains the potential energy.

it

itV

itT

itV

U (t) = e ~ (T +V ) = e 2~ e ~ e 2~ + E(t3 )

(18)

fjc443

E(t3 ) =

h

ii

it3 h

, V , T

V

+

2

T

24~3

(19)

T and V do not have to commute. If they commuted, then the expression (18) would be exact.

This second order splitting is known as Strang splitting and it can be applied to different types

of operators.

The reason tosplit the

exponential in two different exponentials is that the operator

itV

therefore exp ~ , is already diagonal in real space. The same applies for T,

is diagonal in momentum or k-space. The application of these individual operator

wavefunction expressed in real space or k-space is exact.

itV

~

itT

~

|(x)i = e

itV (x)

~

|(x)i

|(k)i = e

itT (k)

~

|(k)i

V , and

whichh

for the

To go from (x) to (k) we can use a Fast Fourier Transform (FFT) algorithm and an inverse

FFT to go from (k) to (x). The general algorithm is quite simple. For each time step we

apply the three operator on the wavefunction expressed in the corresponding space. Starting

with (x, 0) as the initial wavefunction 0 (x),

n+1 (x) = e

itV (x)

2~

itT (x)

~

itV (x)

2~

n (x)

(20)

fjc443

A (x) = e

itV (x)

2~

n (x)

B (k) = e

B (x) = F

n+1 (x) = e

itT (k)

~

A (k)

{B (k)}

itV (x)

2~

B (x)

The functions A (x), A (x), B (x), and A (x) are temporal functions that we can either store

or overwrite. We could be interested in storing i (k) to have the wavefunction in k-space. The

implementation of the algorithm was done on Matlab. The .m files can be found as an annex

to this paper.

Results

To show the applications of the Split-Operator Method we will propagate in time a Gaussian

wavepacket under different potentials. First, we will use a simple potential barrier to see how

the barrier height affects the transmission and reflection of the wavepacket. Then, we will see

how the Gaussian wavepacket behaves in a parabolic potential. For each case there is a video

file showing the time-evolution of the wavepacket.

5.1

Potential Barrier

We begin with a simple potential barrier. Figure 2 shows the propagation of a Gaussian

wavepacket over a barrier of height 100 Ry (see video file Barrier-w10h100.mp4). We can see

that the discretization of the wavefunction introduces some small errors. As the propagation

time increases the errors in the wavefunction become more visible as variations in the envelope.

Nevertheless, the behavior and the evolution of the wavepacket agrees with what we would

expect. As the Gaussian travels to the right and interacts with the barrier, a small portion of

it gets reflected traveling to the left and the other bigger portion continuous its displacement

to the right. Interaction occurs at the interfaces of the barrier. That is, at the beginning and

at the end. This can be more easily seen in the video. The velocity of the wavefunction is

also reduced in the inside of the barrier. This also agrees with the expected behavior as the

7

fjc443

barrier of heigh 100 Ry and width 10 a0 . The graph shows the wavefunction at 4 different times.

kinetic energy is reduced while traveling through the barrier. With this simulation we can also

see that a small portion of the wavefunction gets trapped inside the barrier and escapes more

slowly trough a series of transmissions while bouncing inside, between the walls.

If we now increase the barrier height to 200 Ry (figure 3, video file Barrier-w10h200.mp4) we can

see that the size of the reflected wavepacket increases while the transmitted decreases in size. It

is worthwhile mentioning that the system is periodic in x and therefore the first reflected packet

may then hit the barrier from right for long times. This is what happens for the wavefunction

at t = 1 for both figures 2 and 3 where the brown wavefunction includes both the right-traveling

packet as the left-traveling packet about to collide.

To see if complete reflection can occur we have simulated the same wavepacket interacting

with a 500 Ry barrier. As figure 4 shows (video file Barrier-w10h500.mp4), the Gaussian is

completely reflected in the x direction so that it eventually will collide with the barrier from

the right.

fjc443

barrier of heigh 200 Ry and width 10 a0 . The graph shows the wavefunction at 4 different times.

barrier of heigh 500 Ry and width 10 a0 . The graph shows the wavefunction at 4 different times.

fjc443

parabolic potential. The graph shows the wavefunction at 4 different times.

5.2

Parabolic Potential

Now, we simulate the Gaussian wavepacket inside a parabolic potential (figure 5, video HarmProb.mp4) . The initial wavepacket is located at the center of the parabola and then it moves to

the right. As it goes farther into the right, it slows down until it stops and changes directions.

This is the behavior one would expect for a classical particle. The main quantum effect, however,

is that the width of the Gaussian changes as it moves. The exact reason for this behavior is not

well understood by the author of the paper. However, we can say that the standard deviation

is the smallest in the potential minimum, and it is the largest for the extrema of the oscillation.

As the momentum of the packet reaches zero, the uncertainty on x increases.

Figure 6, video Harm-Real.mp4 show the real part of similar wavefunction. As it is possible

to see, the apparent frequency of the wavefunction increases as it stops. We can attempt to

explain this by comparing the group velocity, vg against the phase velocity, vp .

vg

(E/~)

=

k

k

(21)

10

fjc443

Figure 6: Real part of a Gaussian wavepacket with k0 = 6 a0 1 and = 0.5 a0 inside a parabolic

potential. The graph shows the wavefunction at 4 different times.

vf

(E/~)

=

k

k

(22)

Since the energy should be constant, although it is a sum of the potential plus the kinetic

terms that do change in time, the phase velocity increases arbitrarily as k passes trough zero

and changes direction. This phase velocity is the speed at which the individual waves of the

wavefunction travel and therefore it is related to the their frequency. The group velocity, on

the other hand, decreases to zero and the increases again as it is proportional to k.

vg =

~k

m

(23)

After observation of the graphs, a concern regarding the numerical simulation arises. For all

the calculations a step size dx = 0.1 has been used. However, the rapid oscillation of the

wavefunction demands a smaller step to decrease some of the errors that can be observed on

the shape of the wavepacket.

11

fjc443

Conclusions

The Split-Operator Method has proven useful to simulate the time-evolution of a Gaussian

wavepacket with different time-independent potentials. Since the implementation of the method

is straightforward and the errors can be well managed, this method may be used as a first

approach to more complicated and accurate time-propagation methods. To conclude we present

a table of the properties of this method compared with other methods.1

Method

Split-Operator

Norm

Unitary

Energy

Not conserved

Stability

Stable

Error type

Commutator

Error scaling Cube

Hamiltonian No mixed terms

Second-Order

Differencing

Unitary

Conserved

Unstable

(En /t)3

Quadratic

No restriction

Chebyshev

Lanczos

Not Unitary

Unitary

Not conserved

Conserved

Unstable

Stable

Arbitrary accuracy Arbitrary accuracy

Exponential

High-order

Time-independent No restriction

Table 6.1: Comparison between time-propagation methods for the Schrdinger equation

References

[1] Leforestier, Claude, et al. A comparison of different propagation schemes for the time

dependent Schrdinger equation. Journal of Computational Physics 94.1 (1991): 59-80.

[2] Townsend, John S. A Modern Approach to Quantum Mechanics. New York: McGraw-Hill,

1992.

12

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