The Harmonic Oscillator in Quantum Mechanics: A Third Way: American Journal of Physics June 2008
The Harmonic Oscillator in Quantum Mechanics: A Third Way: American Journal of Physics June 2008
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equip students to obtain the low lying bound states of any one-dimensional short range potential.
PACS numbers:
finite square well, and the harmonic oscillator potential. By taking the inner product of (7) with the bra hψn |, we
The free particle has certain pathologies associated with obtain the matrix equation:
the normalization of the stationary states. For this rea- ∞
son we prefer to discuss the infinite square well, in which X
Hnm cm = Ecn , (8)
a particle is confined to the space enclosed by the walls m=1
of the well. The harmonic oscillator is also amenable to
analytical solution. Unlike the infinite square well the where
solutions (Hermite polynomials enveloped by Gaussians)
are unfamiliar to the novice student, and, as far as a Hnm = hψn |(H0 + V )|ψm i =
2 a nπx mπx
Z
typical student is concerned, might as well be numerical.
δnm En(0) + dx sin V (x) sin (9)
For these reasons we focus on the infinite square well, a 0 a a
which is defined as
( is the Hamiltonian matrix; in the second term we have
0 if 0 < x < a, used the eigenstates of H0 as the basis set. As usual, δnm
Vinf (x) = (1) is the Kronecker delta function.
∞ otherwise.
Equation (8) along with Eq. (9) allows us to study a
The Hamiltonian is given by variety of interesting problems, albeit in the space de-
termined by the infinite square well. Note that for nu-
h̄2 d2 merical solutions of Eq. (8) we need to truncate the sum
H0 = − + Vinf (x), (2) and hence the number of eigenstates used to describe the
2m dx2
solutions. We denote the maximum basis set number by
where m is the mass of the particle. The eigenstates are N.
well known:
r
2
nπx
sin if 0 < x < a, III. THE HARMONIC OSCILLATOR
ψn (x) = a a (3)
0 otherwise,
We imbed the harmonic oscillator potential, VHO =
mω 2 x2 /2, in the infinite square well. In the following
with eigenvalues,
all units of distance will be in terms of the square well
n2 π 2 h̄2 width a, and all units of energy will be in terms of the
(0)
En(0) = ≡ n2 E1 . (4) (0)
(unperturbed) ground state, E1 . We will use lower case
2ma2
letters to denote dimensionless energies. The potential
The quantum number n = 1, 2, 3, . . . takes on a positive VHO can be written in terms of the infinite square well
integer value. Students are generally unaware of pertur- length and energy scales as
bation theory at this stage, but reasons for the super- 2
π 2 h̄ω
script (0) can be readily explained. VHO x 1 2
vHO = (0) = − , (10)
Although we have presented the well-known solutions E1 4 E (0) a 2
1
for the infinite square well problem, the emphasis in the
preceding paragraphs should be on the formulation and (0)
so that the dimensionless parameter h̄ω/E1 determines
presentation of a convenient and familiar set of basis the stiffness of the harmonic oscillator potential. We ex-
functions. We are now prepared to tackle a variety of pect that for low energy states (say, the ground state),
problems, represented by H = H0 + V (x), where H0 is the solution should be identical to that of the harmonic
as in Eq. (2), and V (x) is any potential in the domain potential alone, because the wave function will be suffi-
0 < x < a. We proceed as in most textbooks, except now ciently restricted to the central region of the harmonic
we have the specific basis set Eq. (3) in mind. oscillator potential so that it will not “feel” the walls of
We start with the Schrodinger equation in ket notation: the infinite square well. High energy states will not be
well described by the harmonic oscillator results, because
(H0 + V )|ψi = E|ψi. (5)
they will be primarily governed by the infinite square
If we use the general expansion of a wave function in well.
terms of a complete set of basis states, We first use Eq. (9) with the potential given by
Eq. (10). The result is
∞
X
|ψi = cm |ψm i, (6) (0)
hnm ≡ Hnm /E1
m=1 2
π 2 h̄ω
2 6
= δnm n + 1−
we obtain 48 E (0) (πn)2
1
∞ ∞ 2
X X h̄ω
cm (H0 + V )|ψm i = E cm |ψm i. (7) + (1 − δnm ) (0)
gnm , (11)
m=1 m=1 E1
3
where
(−1)n+m + 1 1 1 5000
gnm = − . (12)
4 (n − m)2 (n + m)2
Note that the gnm remain of order unity close to the di- 4000
agonal, but for large n the diagonal elements grow as n2 ,
so the off-diagonal elements become negligible in com-
vHo
parison. 3000
(0)
Equation (11) can be evaluated up to some cutoff for
En/E1
(0)
a given h̄ω/E1 ; these form the elements of a matrix
to be fed into an eigenvalue/eigenvector solver (see for 2000 exact
example, Numerical Recipes12 ) or in software packages
n2
such as Matlab, Mathematica, or Maple.
A typical result is shown in Fig. 1. The low lying states hω(n−1/2)/E1(0)
1000
are well described by the harmonic oscillator eigenvalues. n2+ v0
The harmonic oscillator potential becomes truncated by
the infinite square well at an energy given by the value 0
(0) 0 10 20 30 40 50 60 70
of the potential at x = a (see Eq. 10): Ecross /E1 =
(0) (0) n
(π 2 /16)(h̄ω/E1 )2 . For this example, h̄ω/E1 = 50,
(0)
so this crossover occurs at Ecross /E1 ≈ 1550, which FIG. 1: (color online) Eigenvalues obtained by the exact di-
is approximately where the numerical results in Fig. 1 agonalization of the harmonic oscillator embedded in an in-
begin to deviate from the analytical harmonic oscillator finite square well (shown as an inset). The symbols denote
result. For higher energies the numerical results begin the numerically converged result, obtained with a truncation
to resemble those of the infinite square well, albeit with N = 400. We also show the known analytical result for a har-
an added constant, v̄0 . Inspection of Eq. (9) (see also monic oscillator, EHO = h̄ω(n − 1/2) (we use an enumeration
Eq. (11)) shows that this constant is the average of the that starts with one (not zero) consistent with the enumera-
tion of the infinite square well eigenvalues). The agreement
harmonic potential.
is excellent for low-lying eigenvalues. For eigenvalues that are
What happens if the harmonic potential is consider- comparable to or exceed the crossover energy the analytical
(0)
ably less stiff? If, for example, h̄ω/E1 = 1, then none results for the infinite square well, suitably modified to take
of the eigenstates will describe harmonic oscillator states; approximate account of the harmonic oscillator potential, are
(0)
rather they all will be minor perturbations of the infinite extremely accurate (dotted curve). We used h̄ω/E1 = 50.
square well eigenstates. Nonetheless, to describe such
an oscillator is still possible, simply by choosing a much
wider infinite square well.
How well is the wave function reproduced by this trun- tion, and compare them with the expected Fourier com-
cated diagonalization technique? We use Eq. (6) and ob- ponents of the Gaussian wave function. For example, for
tain the ground state, these are
∞ r
X 2 mπx
ψ(x) = hx|ψi = cm sin , (13) ( (0)
m=1
a a i(n−1) 32 E1 (0)
exp [−n2 E1 /h̄ω] for n odd,
cn = π h̄ω
12000
3
10000
exact V0
N = 20 8000
2 N = 10
En/E1(0)
N=5
6000
ψ(x)
4000 exact
1 n2
2
4n
2000 n2+v0/2
0
0 0 20 40 60 80 100
0.0 0.2 0.4 0.6 0.8 1.0 n
x/a
FIG. 3: (color online) Eigenvalues plotted as a function of
FIG. 2: (color online) The ground state of the harmonic os- quantum number n for the potential shown in the inset. Sym-
cillator using the analytical result, Eq. (14) (symbols), along bols denote numerically determined eigenvalues (for a matrix
with numerical results, obtained from matrix diagonalization, truncation N = 400, but a much smaller value yields identi-
with various truncation values. Convergence is achieved for cal results). The dashed curve illustrates the analytical result
(0)
N = 20. We used h̄ω/E1 = 50. expected for an infinite square well of width a/2. The short-
dashed curve shows the same result for a well of width a.
These analytical results agree with the numerical results for
low and high eigenvalues, respectively. Agreement for high
IV. RESULTS FOR SOME STANDARD eigenvalues improves significantly when a shift of v0 /2 (dot-
ONE-DIMENSIONAL POTENTIALS ted curve) is included to account approximately (as far as the
high energy states are concerned) for the presence of the step
There are a variety of even simpler one-dimensional potential. We used v0 = 4000; the value of N is not impor-
tant if it exceeds the maximum quantum number displayed
potentials, and this section illustrates how results from
by about an additional 10.
matrix mechanics can make contact with known analyt-
ical solutions.
Consider the potential of the form,
represented by Eq. (8) can be substituted into an eigen-
0 if 0 < x < b0 ,
value/eigenvector solver. We now consider some special
V if b < x < b ,
0 0 1 cases.
V0 (x) = (16)
0 if b1 < x < a,
∞ otherwise.
A. Step potential
This potential represents a generic barrier (well) for V0
greater (less) than zero. This case can be solved analyt-
ically although the algebra is tedious. The units are as One of the simplest potentials is that of a potential
before, and we let ρ0 ≡ b0 /a, ρ1 ≡ b1 /a, and ρ = ρ1 − ρ0 . barrier as depicted in the insert of Fig. 3. The expres-
Evaluation of Eq. (9) yields sion in Eq. (17) applies, with b0 = a/2 and b1 = a. Fig-
ure 3 shows the eigenvalues as a function of the quantum
(0)
hnm ≡ Hnm /E1 number n. The symbols show the numerically obtained
sin 2πnρ1 − sin 2πnρ0
eigenvalues, and the dashed curve shows the result ex-
2
= δnm n + v0 ρ − pected from Eq. (4), with width a/2 – hence the extra
2πn
factor of 4. For low-lying eigenvalues the agreement is
sin (n − m)πρ1 − sin (n − m)πρ0 very good. In other words, the particle finds itself in an
+ v0 (1 − δnm )
π(n − m) essentially infinite square well of width a/2. However, for
sin (n + m)πρ1 − sin (n + m)πρ0
sufficiently high energy states the particle should act like
− (17)
. it is in an infinite square well of width a. We have also
π(n + m)
plotted the result expected for an infinite square well of
As with the harmonic oscillator, Eq. (17) can be evalu- width a, given by the short-dashed curve. Some accom-
ated up to some cutoff, and the resulting matrix problem modation should be made for the fact that a step in the
5
E/E1(0)
energies. −30
−6
−40
B. Various square wells
so that one can see directly that the matrix size required
2 for convergence increases with narrower well width b (as
already seen through the energy in Fig. 4).
1
V. SUMMARY
0
The purpose of this paper is to provide some exam-
0.0 0.2 0.4 0.6 0.8 1.0 ples accessible to undergraduate students learning quan-
tum mechanics for the first time that utilize matrix
x/a
diagonalization.16 Our goal is to provide a context within
FIG. 5: (color online) Ground state energy wave function which a simple basis set can be used. The most straight-
for a δ-function potential, as calculated by diagonalization of forward case in one dimension is the infinite square well.
matrices truncated at N = 5, 20, 50, and 200. The exact We worked through some examples that are generally
result (see Appendix) is given by symbols. There is a cusp used in an introductory course on quantum mechanics,1
at the center, which requires smaller and smaller wavelength with an emphasis on the harmonic oscillator. We showed
components to capture exactly. We used a δ-function with that by embedding a (truncated) harmonic oscillator po-
(0)
strength bV00 = −5aE1 , corresponding to the limiting case tential in an infinite square well, we can obtain extremely
studied in Fig. 4. accurate solutions.
We also illustrated how to calculate wave functions and
demonstrated that potentials with short length scales of-
ten require a large number of basis states for an accurate
b = a). Even the 3×3 matrix yields accurate ground state description.
energy values all the way down to b ≈ 0.5a, and as the full
The empowering aspect of this approach is that stu-
frame of Fig. 4(a) shows, finite N results “peel off” as the
dents can tackle bound state problems for any potential.
width decreases. Note that the analytical result given by
For example, it is simple to find the low-lying states for a
Eq. (18) differs from the numerical result near b = a (see
double well potential. The potential does not even have
inset), because in this regime the two approaches solve
to be defined analytically.13
different problems. The analytical result is for a finite
square well of width b with no background potential, and
the numerical result includes the infinite square well in
Acknowledgments
addition.14 Not surprisingly, the latter case reproduces
(0)
the analytical shift noted earlier from E0 /E1 = 1 to
(0) (0) This work was supported in part by the Natural
E0 /E1 = 1 − 5 = −4 (with V00 = −5E1 ). Sciences and Engineering Research Council of Canada
Figure 4(b) clarifies the behavior in the very narrow (NSERC), by ICORE (Alberta), and by the Canadian
well regime. Results for the delta function potential are Institute for Advanced Research (CIfAR). The author
given with symbols along the b = 0 line. The lowest curve thanks Cindy Blois and James Day for suggestions to
is given by the solution of a simple equation (see Eq. (A2) improve the presentation in the manuscript.
in the Appendix). There is a considerable variation with
the cutoff N in the low b/a regime. For example, even
with a cutoff of N = 100, meaning that unperturbed APPENDIX A: DELTA FUNCTION POTENTIAL
states with energy as high as 10000 are included, the re- WELL
sult at b = 0 is off from the N → ∞ result by about
10%. The reason is that as the finite well becomes nar-
Consider a delta function potential well with strength
rower and the wave function becomes more confined, the
α = V0 b located at position a0 , inside an infinite square
latter contains components with very small (of order b)
well between x = 0 and x = a, that is,
spatial variations. These can only be described by basis
states with a similar strong variation, and such states are (
to be found only among the very high energy states of the −bV0 δ(x − a0 ) (0 < x < a)
V (x) =
infinite square well.15 We use Eq. (13) and show in Fig. 5 ∞ otherwise,
7
where 0 < a0 < a (the symmetric case is for a0 = a/2). The more familiar solution is obtained by allowing a →
The length scale b is introduced to make contact with ∞, in which case κ = λ/2, and a solution always exists.
the finite square well potential discussed in Sec. III. The In this problem, with a finite infinite square well width
application of matching criteria yields the solution (we a, a solution exists only if
confine our discussion to the symmetric case only):
(
sinh(κx)/ sinh(κa/2) (x < a/2)
ψ(x) = A
sinh(κ(a − x))/ sinh(κa/2) (x > a/2).
(A1) V0 4 a
> . (A4)
The bound state energy E is given by the solution of
(0)
E1 π2 b
2κ
tanh(κa/2) = , (A2)
λ
r
2m 2m
where κ ≡ − 2 E and λ ≡ − 2 V0 b. Equation (A2) A challenging exercise for students is to check how well
h̄ h̄ Eq. (A4) holds for a finite square well of non-zero width
must be solved numerically. The normalization constant
is given by b. Results for non-symmetrically placed delta functions
can also be readily obtained, but are not as concise, and
r
2 1 yield a condition for existence of a bound state which is
A= . (A3) more stringent than Eq. (A4).
a
r λ 2 λ
1− + 2
2κ κ a
1
D. J. Griffiths, Introduction to Quantum Mechanics (Pear- Vetterling, Numerical Recipes: The Art of Scientific Com-
son/Prentice Hall, Upper Saddle River, NJ, 2005), 2nd ed. puting (Cambridge University Press, Cambridge, 1986).
13
There are many text books to choose from. I will cite this At least one of my students simply programmed Matlab
one as a typical, very good one. to evaluate Eq. (9) numerically for an arbitrary potential.
2
J. M. Feagin, Quantum Mechanics with Mathematica Though not to my personal taste, many students find such
(Springer, New York, 1994). a numerical evaluation much easier than slogging through
3
Bernd Thaller, Visual Quantum Mechanics (Springer, New analytical integrals. The numerical approach allows one to
York, 2000). solve for bound states of any one-dimensional short range
4
J. V. Kinderman, “A computing laboratory for intro- potential.
14
ductory quantum mechanics,” Am. J. Phys. 58, 568–573 The analytical solution given by Eq. (18) provides the solu-
(1990). tion for a finite square well in an infinite space. Results will
5
M. Belloni and W. Christian, “Time development in quan- therefore differ from the numerical results as the width of
tum mechanics using a reduced Hilbert space approach,” the finite square well approaches the width of the infinite
Am. J. Phys. 76, 385–392 (2008). square well. The Appendix provides an analytical solution
6
E. Dagotto, “Correlated electrons in high-temperature su- for the δ-function potential in an infinite square well, which
perconductors,” Rev. Mod. Phys. 66763 (1994). differs from the textbook solution of an infinite square well
7
J. L. Marin and S. A. Cruz, “On the harmonic oscillator in infinite space.
15
inside an infinite potential well,” Am. J. Phys. 56, 1134– These difficulties are well known. For example, bosons in a
1136 (1988). harmonic trap experience a short range boson-boson inter-
8
M .T. Dove, Introduction to Lattice Dynamics (Cambridge action. If we try to expand the many-particle wave function
University Press, Cambridge, 1993). in terms of the eigenstates of the harmonic oscillator poten-
9
M. H. Anderson, J. R. Ensher, M. R. Matthews, C. E. tial, convergence difficulties arise because of the disparity
Wieman, and E. A. Cornell, “Observation of Bose-Einstein in length scales. Our problem illustrates this difficulty at
condensation in a dilute atomic vapor,” Science 269, 198– the single particle level. I am indebted to Doerte Blume
201 (1995). and Pierre-Nicholas Roy for discussions on this point.
10 16
J .R. Schrieffer, Theory of Superconductivity (Ben- Though often referred to as “Heisenberg matrix mechan-
jamin/Cummings, Don Mills, 1983). ics” it is now clear that Born should be credited with this
11
F. Marsiglio, “The spectral function of a one-dimensional technique. See, for example, Nancy Thorndike Greenspan,
Holstein polaron,” Phys. Lett. A 180, 280–284 (1993); The End of the Certain World: The Life and Science of
ibid., “Pairing in the Holstein model in the dilute limit,” Max Born (Basic Books, Cambridge, MA, 2005).
Physica C 244, 21–34 (1995).
12
W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T.