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Thomas D. Gutierrez
Physics Department, California Polytechnic State University, San Luis Obispo, CA 93407
(Dated: August 2013)
A technique to reconstruct one-dimensional, reflectionless potentials and the associated quantum
wave functions starting from a finite number of known energy spectra is discussed. The method is
demonstrated using spectra that scale like the lowest energy states of standard problems encountered
in the undergraduate curriculum such as: the infinite square well, the simple harmonic oscillator,
and the one-dimensional hydrogen atom.
Undergraduate students in an introductory modern mission coefficients for all positive energies,
physics or quantum mechanics course are exposed to an find the associated potential and wave func-
array of mathematical methods that aid in solving the tions that solve the Schrodinger equation.
time-independent Schrodinger equation as an eigenvalue
problem [1, 2]. The topic is framed in the direct or Its absence in the introductory curriculum is not entirely
forward sense: given some potential function, find the surprising because the formal treatment of the problem
corresponding allowed energy eigenvalues and their asso- in the literature [5, 10] does not readily lend itself to a
ciated eigenfunctions. This problem might be set up ei- first exposure to the topic. Also, the utility of the in-
ther in the context of a bound state problem, where the verse bound state problem is not as well established as
resultant eigenvalues and functions form a discrete set, the inverse scattering problem in the traditional quantum
or a scattering problem, where the relative reflection and curriculum. Yet, some discussion of the inverse bound
transmission coefficients can be calculated. Advanced state problem in an upper division quantum mechanics
quantum mechanics courses at the undergraduate and course is perhaps in order. For example, although still ex-
graduate level often cover the forward scattering prob- perimentally challenging, technologically generating cus-
lem in some detail, developing the mathematical meth- tomized potentials to achieve desired energy spectra is
ods of partial wave analysis, S-matrix theory, the Born becoming a possibility, such as the case with quantum
approximation, and other standard analytical techniques dots, optical lattices, or nano heterostructures [1114].
[24]. For applied quantum bound state problems it is arguably,
Advanced quantum mechanics courses sometimes in- in many cases, the energy spectrum, not the shape of the
troduce students to the inverse scattering problem: given potential, that is of technological or scientific interest.
information about both the the asymptotic initial and fi- For example, if an application aims to emit or absorb a
nal states of a system, what information can be gleaned photon of a particular wavelength or if a certain band
about the interactions that facilitated this transition [5]? structure is desired to affect the conductivity of a mate-
Although powerful, these kinds of problems can be non- rial, manipulating the energy levels of the system are of
trivial and often involve laborious analytical or computa- keen interest.
tional efforts. Nevertheless, the inverse quantum scatter- While the nuanced formalism underlying the inverse
ing problem forms the foundation of many contemporary bound state problem may be too advanced for introduc-
lines of scientific and applied research. For example, in tory courses, the resultant mathematical technology, once
modern nuclear and particle physics [58], information established, is not more difficult to implement than other
about the nature of fundamental interactions between one-dimensional standard bound state or scattering prob-
colliding systems and their constituents can be gleaned lems, as shown below.
by observing the production and scattering rates of differ- The exercise of exploring the relationship between po-
ent kinds of final states. In an applied setting, medical tentials and their spectra has obvious pedagogical value,
diagnostic tools such as PET scans and CT scans are a relationship normally explored in the forward sense
able to reconstruct images based on emission tomogra- by modifying the potentials and seeing the effect on the
phy technology, which relies heavily on inverse scattering spectra. However, introducing the inverse problem pro-
methods [9]. vides a powerful pedagogical platform for students to
However, while the inverse scattering problem is oc- study the relationship between the energy eigenstates
casionally covered in more advanced courses, the inverse and the potentials in a way not normally covered in stan-
problem for bound states is typically not. The inverse dard quantum mechanics courses. Moreover, solving the
problem for bound systems can be stated as follows: inverse bound state problem is engaging; it is intellectu-
ally satisfying to start with user-customized energy spec-
tra and work backwards to find novel analytical forms for
potentials.
tdgutier@calpoly.edu; http://www.tdgutierrez.com Finally, the methods make contact with some very
2
deep ideas beyond just the practicality of performing an and the scattering wave functions, (x, E). Although an
inverse transformation. For example, inverse methods abuse of nomenclature, the term potential will be used
similar to that discussed in this work have been used to for potential energy, a practice not inconsistent with
find potentials whose quantum energy spectra reproduce the existing textbooks and literature. It is always under-
the prime number density and Riemann Zeta Function stood here that the potential is a potential energy.
zeros [15, 16], which in turn links quantum mechanics to With the physical constants expressed in convenient
principles in number theory. units where ~2 /(2m) = 1, the Schrodinger equation for
While the formalism is quite general, the treatment be- the bound system can be expressed as
low limits itself to a remarkable class of potentials known
as reflectionless potentials, where the reflection coefficient n00 (x) + V (x)n (x) = En n (x), (1)
is zero while the transmission is unity. Reflectionless po-
where n (x) is the nth energy eigenstate and En is the
tentials focus the effort on the inverse bound state prob-
associated nth energy eigenvalue. In this work, n (x)
lem and make some of the mathematics more tractable.
refers specifically to the bound state wave functions in
Because of the curious reflectionless nature of the po-
contrast to the scattering wave functions introduced later
tentials, there are natural connections with solitons [17]
in Eq. 5. The potential is taken to be negative for all x as
and even supersymmetric quantum mecahnics [18]. An
are the bound state energies, En . Primes indicate spatial
accessible analysis of scattering and bound state charac-
derivatives with respect to position x. The discrete index
teristics of a particular class of reflectionless potentials
n is included as a reminder that Eq. 1 is representing a
can be found in references [19, 20].
set of discrete states.
In this work, without excessive formalism, students will
be given the necessary tools to explore inverse bound
state problems themselves. After setting up the mathe- A. Obtaining the potential
matical algorithms, a few examples to demonstrate the
method are outlined. Several exercises, with some hints
and solutions, are also provided to generate ideas for in- Let there be N negative bound state energy eigenvalues
structors and students alike. parameterized by En = 2n with n = 1, 2, ..., N and real
n . They are ordered such that n = 1 is the ground state
(most negative) energy so 1 > 2 > ... > N . Also, let
the potential be one-dimensional, symmetric about the
II. THE INVERSE BOUND STATE PROBLEM
origin, everywhere negative, and smoothly approaching
zero from below at infinity. As mentioned above, the
Given the scattering data for a system, the bound state potential emerging from the following formalism will also
negative energies as well as the reflection and transmis- be reflectionless. That is, the reflection coefficient is zero
sion coefficients for all positive energies, can a potential and so particles with all energies E > 0 impinging on
function and energy eigenfunctions be found that are con- the potential are completely transmitted. With these
sistent with the Schrodinger equation? To address this assertions, the scattering data for the problem have been
problem, one approach amongst many [5, 10, 17, 21] is completely defined. Under these conditions, it can be
developed here, which finds solutions to the Marchenko shown [17, 22] that the potential solving the Schrodinger
integral equation, a special case of the Gelfand-Levitan equation is of the form
equation [5, 17], which can be used as an integral rep-
resentation of the Schrodinger equation. Following Ref-
erence [15] this will be referred to as the Marchenko d2
V (x) = 2 ln (det (I + C)) (2)
method. A detailed proof of the Marchenko and asso- dx2
ciated methods is related to the inverse Sturm-Liouville where I is an N N identity matrix. The elements of
problem and the formal procedure for solving the inverse the matrix C are given by
bound state problem is well established [5, 10, 17, 21, 22].
However, it is beyond the scope or intention of this work ci cj (i +j )x
Cij = e (3)
to derive it from first principles or explain it in detail. i + j
The objective is rather to provide a set of distilled math-
ematical tools and procedures the motivated undergrad- and the set of N normalization constants, cn , are gener-
uate can use. Readers are encouraged to further investi- ated by
gate the underlying formalism as contained in the refer- N
ences [5, 10, 15, 17, 21, 22].
Y m + n
c2n = 2n m n .
(4)
The Marchenko method outlined here is appropri- m=1,m6=n
ate for symmetric one-dimensional potentials and incor-
porates both scattering and bound state properties of While the origins of these equations are not immedi-
the system. Armed with this information, the time- ately obvious, the end result is actually straightforward
independent Schrodinger equation can be inverted for the and generates the analytical form for the potential given
potential V (x), the bound state wave functions n (x), the energy eigenvalues.
3
x Ha.u.L
-4 -2 2 4
0.5
-2
-4 x Ha.u.L
-4 -2 2 4
-6
-0.5
-8
FIG. 1. The solid curve is the reflectionless potential with FIG. 3. The first four normalized bound state wave functions
only four energy levels that match the first four of a quan- of the simple harmonic oscillator with k = 2 using the same
tum simple harmonic oscillator, scaling like n relative to the parameters in Fig. 2. The solid curve is the ground state,
ground state. The horizontal lines are the associated energy the dotted curve the first excited state, the dashed curve the
levels of the solid curve potential. The dotted curve is the second excited state, and the dash-dot curve the third excited
exact simple harmonic oscillator potential with a spring con- state.
stant k = 2.
-0.5 x Ha.u.L
-3 -2 -1 1 2 3
-5
-10
FIG. 2. The first four normalized bound state wave functions
-15
of the potential in Fig. 1 generated via the Kay and Moses
method described in the text. The solid curve is the ground -20
state, the dotted curve the first excited state, the dashed curve
the second excited state, and the dash-dot curve the third -25
excited state. This should be compared to the corresponding
exact wave functions for the simple harmonic oscillator in -30
Fig. 3.
-35
VHxL HeVL
-0.5
x
-4 -2 2 4
-1.0
-5
0.5 nHxL
1.5
x Ha.u.L
-3 -2 -1 1 2 3 1.0
-0.5 0.5
x Ha.u.L
-1.0 -4 -2 2 4
FIG. 6. The first four normalized bound state wave functions -0.5
of the infinite square well centered at the origin whose width
is L = in appropriate units. The solid curve is the ground -1.0
state, the dotted curve the first excited state, the dashed curve
the second excited state, and the dash-dot curve the third FIG. 8. The first four normalized bound state wave functions
excited state. This should be compared to the corresponding of the potential in Fig. 7 generated via the Kay and Moses
states in Fig. 5. method described in the text. The solid curve is the ground
state, the dotted curve the first excited state, the dashed curve
the second excited state, and the dash-dot curve the third
origin whose width is L = in appropriate units. Figure excited state.
5 shows the first four normalized wave functions. Fig-
ure 6 shows the exact solutions. In contrast to the sim- The one-dimensional hydrogen atom is an interesting
ple harmonic oscillator, this potential only superficially system, analytically explored in detail by Loudon [23].
represents the original system, but is a plausible analog Although straightforward, some care must be taken in
6
VHxL Ha.u.L have no singular points and so does not apply to one-
x Ha.u.L
dimensional hydrogen potential with a singularity at the
-0.4 -0.2 0.2 0.4 origin.
What is produced by the methods here more resembles
-500
the wave functions for Loudons truncated system, which
regulates the 1/|x| behavior at some cutoff scale x0 . Fig-
-1000 ure 7 shows the reflectionless potential that matches the
first four finite energies of the one-dimensional hydro-
-1500 gen atom, which are the same as the first four familiar
hydrogen atom Rydberg energies. The first four normal-
-2000 ized bound state wave functions of the potential in Fig. 7
are shown in Fig. 8. Consistent with the non-degeneracy
-2500
theorem, the reflectionless hydrogen atom has no singu-
larities, so has no degeneracies. The value of the ground
state was chosen to be -13.6 eV. However, recall that the
FIG. 9. A reflectionless potential having five energy levels
that scale like n4 relative to the ground state. The horizontal
units being used are such that ~2 /(2m) = 1, so the po-
lines are the associated energy levels of the solid curve poten- sition units must be interpreted carefully (see Exercise 1
tial. The two lowest energy levels are very closely spaced on below).
this scale. Note now, in particular, the ground state wave func-
tion in Fig. 8. Its derivative at the origin is zero, consis-
tent with a tacitly enforced smoothness criteria across the
VHxL Ha.u.L origin of the x-axis for this non-singular potential. This
x Ha.u.L
reflectionless hydrogen atom ground state has a finite en-
-3 -2 -1 1 2 3 ergy and a probability per unit length that peaks at the
-10
origin. This is in contrast to the actual one-dimensional
hydrogen atom, which has infinite binding energy. This is
-20
also unlike the three-dimensional ground state, which has
a probability per unit volume that peaks at the origin,
-30
but a radial probability that peaks at the Bohr radius.
The ground state for the reflectionless one-dimensional
-40
case has a genuine maximum probability per unit length
at the origin and does not peak at an equivalent Bohr
-50
radius.
It is perhaps worth pausing to admire the reflection-
less hydrogen atom system. Here is a one-dimensional
FIG. 10. A reflectionless potential having energy eigenvalues potential whose bound states generate the usual set of
that correspond to negative values of the six numbers from low lying spectral series for hydrogen, yet is completely
the television show Lost: -4, -8, -15, -16, -23, and -42. The transparent to matter waves of all energies impinging on
horizontal lines are the associated energy levels of the solid it.
curve potential.
An interesting case to consider is when the energy level
scaling goes like np where p > 2. For an infinite number
of states in a confined potential, it can be shown that the
interpreting the results. The one-dimensional hydrogen energy levels cannot scale faster than n2 , i.e. at a rate
atom has a set of finite energy levels that scale like 1/n2 faster than that of an infinite square well. This result
with respect to the lowest finite-energy state, generating can be demonstrated using WKB methods [15, 16]. The
the familiar Rydberg energies. However, curiously, the fundamentals of the powerful WKB method are covered
ground state has an even wave function very tightly local- in many undergraduate courses on quantum mechanics
ized at the origin but has infinite binding energy. Other- [2]. The result has intuitive value: regardless of your
wise, the one-dimensional system shares the bound state potential, you cannot squeeze the quantum energy eigen-
energy spectra for three-dimensional hydrogen. That is, state distribution faster than the states generated by the
its first excited state has a finite energy that matches infinite square well, which is, in this context, maximally
the familiar ground state energy of the three-dimensional confining. This limitation is true for bounding potentials
case. Moreover, all of the finite energy states are dou- that contain an infinite number of energy states. For
bly degenerate with both and even and odd wave func- example, as indicated above, there is no infinitely bound
tions about the origin. This seems to violate the non- V (x) in one dimension that can have an energy spectrum
degeneracy theorem, which states that one-dimensional scaling like n3 . However, the Marchenko method can be
systems cannot have degenerate states. However, as is applied for a finite set of spectra that scale faster than n2
shown in [23], this only pertains to potentials which relative to the ground state. Figure 9 shows the shape of
7
the potential having five energy levels that scale like n4 . less potential and wave function from Problem 2.51
In the exercises in Sec. A, students are encouraged to in Introduction to Quantum Mechanics by Griffiths
explore the forms for reflectionless potentials and associ- [2]. Do the exercise by hand, but check your work
ated wave functions for energy spectra of their own choos- with a computer.
ing. As an example of a custom spectrum, Fig. 10 shows
the potential having six energy eigenvalues corresponding 3. Using your favorite mathematical software, follow
to the recurring mysterious numbers from the TV show the procedure as outlined in Sec. II C to repro-
Lost [24]: {4, 8, 15, 16, 23, 42}. Note, in keeping with duce the examples in this paper. How many states
the procedure, the values of the numbers as energies are are you able to find analytical solutions for before
taken as negative so -42 is the ground state. the solutions become unstable or the computation
takes more than a few minutes (results will vary
depending on your computer)?
E. Conclusion
4. Using your favorite mathematical software, follow
the procedure as outlined in Sec. II C to produce
The inverse bound state problem is a fascinating for-
the associated V (x) and n (x) for your own set
mal problem in quantum theory. While the nuanced
of N n . Like the graphs in this paper, plot the
mathematics can be rather involved, the core mathemat-
wave function, potential, and the energy levels and
ical technology is accessible to the motived undergradu-
comment on any interesting features or structures.
ate. Here, an algorithm for implementing the Marchenko
Do the solutions seem plausible? By hand, but
method was outlined that generates an analytical form
checking your result with a computer, verify that
for a reflectionless potential from a finite set of energy
your ground state wave function, 1 (x), satisfies
eigenstates. Another algorithm was discussed, intro-
Schrodinger equation for the bound states (Eq. 1)
duced by Kay and Moses, that produces the associated
consistent with your number of states, N , your
analytical scattering and bound state wave functions.
potential, V (x), and your selected 1 . Sample
Hopefully, instructors and students alike will find ped-
suggestions for energy eigenvalues: the first few
agogical value in experimenting with these methods.
Fibonacci numbers sans the first 1 with En
{1, 2, 3, 5, 8, 13}; the first few notes of the equal
tempered music scale with En 2(n/12) . Note
Appendix A: Exercises
the minus sign on En . As mentioned in the text, ob-
taining the potentials for six or seven states should
1. Throughout this paper, units where ~2 /2m = 1 be straightforward, but extracting the wave func-
were used. Convenient natural unit choices of this tions might be numerically unstable beyond four
kind are common in theoretical physics, but can be states.
confusing on first exposure, particularly when con-
verting to more familiar unit systems. Show that 5. Plug the solution for (x, E) (Eq. 6) into the
L = in some natural distance unit for the infi- Schrodinger equation for the scattering states
nite square well problem investigated in this paper. (Eq. 5) and show that n (x) satisfies Schrodinger
Like in Fig. 4, use V0 = 26 and E1 = 1 (with re- equation for the bound states (Eq. 1) if En =
spect to the bottom of the well) expressed in some 2n and the form of the potential is V (x) =
natural energy unit. Without more information, d
PN n x
2 dx n=1 n (x)e . Do the exercise by hand, but
is it possible to express L in meters, for example? check your work with a computer.
Express L in femtometers if it is known the par-
ticle in the infinite well is a pion with mass 140 6. Assuming limx n (x) c2n en x , investigate
MeV/c2 ? For the hydrogen atom problem, express the asymptotic form of Eq. 7 and derive Eq. 4 for
the implied distance units discussed in the text in the normalization constants c2n . Do the exercise by
nanometers given that we are working with energy hand, but check your work with a computer.
in eV for an electron in a Coulomb potential.
complete the conversion. In the case of the infinite square Solution to Exercise 2
well, the energy spectra are given by
~2 2 2 First, select one energy eigenvalue E1 = 21 where
En = n . (B1) the constant 1 > 0. There will be one normalization
2mL2
constant, using Eq. 4,
In the problem as presented, the ground state energy, E1 ,
has one energy unit with respect to the bottom of the c21 = 21 . (B7)
well (look at Fig. 4). These energy units are not them-
selves specified. However, if E1 = 1 and ~2 /2m = 1 then, There will be one matrix element for the one-element
substituting these into Eq. B1, L = in a still unspeci- matrix C given by Eq. 3
fied length unit, which will be called q below. This is
most that can be said. However, if the mass of particle c21 21 x
C11 = e = e21 x . (B8)
in the well was known, for example, this would then fix 21
an energy scale for the problem and any explicit system
of units can be assigned if desired. In this problem, the To construct V (x) from Eq. 2 it will be helpful to first
pion has a rest energy of m c2 = 140 MeV, so it is con- construct the matrix
venient to select MeV as an energy unit. It is helpful to
write ~2 /2m = 1 by multiplying the top and bottom by I + C = det (I + C) = 1 + e21 x (B9)
c2 . This gives,
(being equal to its own determinant since it is a one-
(~c)2 = 2mc2 (B2) element matrix). Next, it will be helpful to construct
the derivative
or
p d 21 e1 x
~c = (2)(140) MeV q = 16.7 MeV q. (B3) ln det (I + C) = , (B10)
dx 1 + e21 x
Notice that the units of (~c)2 in Eq. B2 appear to carry
recalling that
units of energy explicitly. However, in Eq. B3, the units
are energydistance as always. Equation B2 indicates to d 1 df (x)
configure the units of energy and distance such that the ln f (x) = (B11)
dx f (x) dx
numerical values of (~c)2 are the same as 2mc2 . This
means if the energy units are selected explicitly, then the with f (x) = det (I + C).
distance units must shift to accommodate. A conversion Finally, taking another derivative of Eq. B10 gives
of q units to femtometers can be done by noting that
~c = 197 MeVfm, so q length units are about 11.8 fm. d2 e41 x e21 x
2
The width of the well is then ln det (I + C) = 41
dx2 (1 + e21 x )2 1 + e21 x
L = q = ()(11.8) fm = 37.1 fm. (B4) (B12)
so, plugging into Eq. 2,
In the hydrogen atom problem the energy units have been
e41 x e21 x
fixed as eV, as can be seen in Fig. 7 by the choice of -13.6
V (x) = 821 . (B13)
eV for the ground state energy. To determine the length (1 + e21 x )2 1 + e21 x
units in nanometers, previous knowledge of the hydrogen
atom parameters in known units are used. Now, let r Simplifying, using
represent the name for the unknown length unit. The
ground state energy can be written in terms of funda- 2
sech(1 x) = , (B14)
mental parameters as e1 x + e1 x
me c2 gives
ER = 13.6 eV = (ke2 )2 (B5)
2(~c)2
V (x) = 221 sech2 (1 x), (B15)
2
with k = 1/40 . Since ~ /2m = 1, Eq. B5 can be
rearranged and solved for ke2 which matches the form of the reflectionless potential in
p p Griffiths problem 2.51 (accounting for the difference in
ke2 = 4ER = (4)(13.6) MeV r = 7.38 eV r. (B6) units; recall here that ~2 /2m = 1). This is a special case
of what is sometimes called a modified Poschl-Teller or
At a glance, Eq. B6 seems to imply that ke2 now carries Sech-squared potential [19].
units of energy. However, this equation indicates a nu- To obtain 1 (x), plug c21 from Eq. B7 into Eq. 7 and
merical relationship and there are hidden units; ke2 still solve for 1 (x) giving
has units of energydistance, in this case MeVr. Now,
knowing that ke2 = 1.44 eVnm, Eq. B6 can be used to 21 e1 x
determine that r length units are about 0.195 nm. 1 (x) = = 1 sech(1 x), (B16)
1 + e21 x
9
with the normalized bound state wave function being where the operator
r d2
1 (x) 1 Mn = 2n V (x) (B24)
= sech(1 x). (B17) dx2
c1 2
is defined so that the Schrodinger equation for the bound
The minus sign, an overall phase factor, does not affect states, Eq. 1, can be expressed as
the physical picture. Note that Eq. 7 here only has one Mn n = 0. (B25)
equation and one unknown, 1 (x), and the sum over is
only one term. Notice Eq. B23 can be satisfied if the first term in square
To obtain the scattering wave function, (x, E), plug brackets satisfies Eq. B25 and the second expression in
the result from Eq. B16 into Eq. 6 square brackets satisfies
N
1 sech(1 x) 1 x iEx d X
(x, E) = 1 e e . (B18) V (x) = 2 n (x)en x . (B26)
1 + i E dx n=1
The equation can be simplified using The thing to appreciate here is that the particular form of
the scattering solutions ((x, E) in Eq. 6) has built into
e1 x e1 x it solutions n (x) that satisfy the bound state problem,
tanh(1 x) = , (B19) which are directly related to the form of the reflectionless
e1 x + e1 x
potential.
and letting k = E. After some algebra,
ik 1 tanh (1 x) ikx Solution to Exercise 6
(x, E) = e , (B20)
1 + ik
The particular form of the normalization constants in
which matches the form of the scattering wave function Eq. 4 arises from the following considerations. First as-
in problem 2.51 from Griffiths. The transmission coeffi- sume
cient is obtained by looking at the asymptotic behavior
of |(x, E)|2 as x (assuming an incident beam from lim n (x) c2n en x . (B27)
x
the left). In this limit, Eq. B20 behaves as If Eq. 7 for a particular n is rearranged by dividing by
ik 1 ikx c2n en x ,
lim (x, E) = e , (B21) N
1 + ik e x n (x)en x
x+ X
(x) + + 1 = 0. (B28)
n + c2n
so the transmission coefficient is =1
ACKNOWLEDGMENTS sions. This work was performed with support from NSF
grants PHY-0969852 and PHY-0855524.
Thanks to Matthew Moelter, Thomas Bensky, and
Katharina Gillen for their helpful feedback and discus-
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