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Wronskian method for one-dimensional

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Article in American Journal of Physics July 2011

DOI: 10.1119/1.3596393

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Wronskian method for one-dimensional quantum scattering
Francisco M. Fernandez
1INIFTA (UNLP, CCT La PlataCONICET), Blvd. 113 y 64 S/N, Sucursal 4, Casilla de Correo 16,
1900 La Plata, Argentina
(Received 5 January 2011; accepted 10 May 2011)
The use of Wronskians with properly chosen linearly independent solutions of the Schrodinger
equation greatly facilitates the calculation of the transmission probability for scattering in one
dimension and also provides a reliable test for the accuracy of the calculation. We apply the
approach to a Gaussian barrier and a Gaussian well, and test its accuracy for an exactly solvable
model. VC 2011 American Association of Physics Teachers.
[DOI: 10.1119/1.3596393]

I. INTRODUCTION
Wy1 ; y2 y1 y02  y2 y01 (3)
Tunneling is one of the most striking predictions of quan-
tum mechanics and most textbooks discuss the few exactly is the Wronskian or Wronskian determinant.22 It is linear,
solvable one-dimensional models.15 There has been much
interest in the subject616 and in one-dimensional potential Wf1 f2 ; g Wf1 ; g Wf2 ; g; (4)
scattering in general.7,8,1719 Such interest has focused on the
analytical properties of potential scattering,17,19,20 and on the
numerical calculation of transmission probabilities and other Wcf ; g cWf ; g; (5)
quantities related to tunneling and potential scatter-
ing.9,11,12,1416,21 No less interesting is the effect of bound and skew symmetric
states on the scattering by potential wells.18,19
The purpose of this paper is to show that a straightforward Wf ; g Wg; f ; Wf ; f 0; (6)
application of Wronskians, which are well known in the
study of ordinary linear differential equations,5,22 greatly where f, g, f1, and f2 are functions and c is a complex
facilitates the calculation of the transmission probability in constant.
potential scattering. Our discussion is motivated by an earlier By a linear combination of y1(x) and y2(x), we easily
application of Wronskians to the analysis of one-dimensional obtain two new solutions C(x) and S(x) satisfying
models for resonant tunneling reactions.23
In Sec. II we outline the relevant properties of Wron- Cx0 S0 x0 1; C0 x0 Sx0 0 (7)
skians, apply them to the Schrodinger equation for poten-
tial scattering in one dimension and derive matrix
relations for the coefficients of the asymptotic forms of at a given point x0 so that W(C, S) 1 for all x. If we write
the wavefunction to the left and right of the scattering the general solution to Eq. (1) as
center. In Sec. III we specialize to a short-range interac-
tion and derive suitable equations for the transmission yx ACx BSx; (8)
probability. As examples we consider a Gaussian barrier
and a Gaussian well, and an exactly solvable problem. In it follows from Eqs. (4) and (6) that
Sec. IV we summarize the main features of the approach
and discuss why it is suitable for inclusion in a course on
A Wy; S and B WC; y: (9)
quantum mechanics.
Equation (9) is useful for deriving relations between the
II. WRONSKIANS AND THE SCHRODINGER coefficients of the asymptotic expansions of the wavefunc-
EQUATION tion in different regions of space as shown in the following.
To make the paper self-contained we first outline some Additional properties of the Wronskians are available in
properties of Wronskians, which are useful for the study of Ref. 5 and in the more rigorous discussion by Titchmarsh,24
ordinary differential equations22 and for the treatment of the which discusses suitable generalizations of the functions
Schrodinger equation in particular.5,23 To this end, we con- C(x) and S(x).
sider the ordinary second-order differential equation, The time-independent Schrodinger equation for a particle
of mass m in one dimension ( 1 < X < 1) with the poten-
Ly y00 x Qxyx 0: (1) tial V (X) is

If y1 and y2 are two linearly independent solutions, then h2 00

 w X VXwX EwX: (10)
2m
d
y1 Ly2  y2 Ly1 Wy1 ; y2 0; (2) If we define the dimensionless coordinate x X/L, where L
dx
is an appropriate length scale, we obtain the dimensionless
where eigenvalue equation,

877 Am. J. Phys. 79 (8), August 2011 http://aapt.org/ajp C 2011 American Association of Physics Teachers
V 877
 1
 u00 x vxux u; (11) R J JR1 ; (18)
2
p which resembles the symplectic condition for a canonical
with ux LwLx, v(x) (mL2/h2 )V(Lx), and  transformation in classical mechanics.25 A matrix that satis-
(mL2E)/ h2 . The choice of the length unit L renders both  fies Eq. (18) is said to be symplectic.25 Equation (16) tells us
and v(x) dimensionless is arbitrary. that the determinant of every symplectic matrix R1, R2, and
In most cases of physical interest we can write the asymp- R is unity.
totic behavior of the dimensionless wavefunction u(x) as If the potential is parity-invariant, v( x) v(x), and
 x0 0, then C2( x) C2(x), S2( x)  S2(x), and
A1 C1 x B1 S1 x x ! 1
ux ! (12)
A3 C3 x B3 S3 x x ! 1:
WC2 ; S1  WC2 ; S3 ; (19a)
In the intermediate region  1 < x < 1 we have
WS2 ; S1  WS3 ; S2 ; (19b)
ux A2 C2 x B2 S2 x: (13) WC1 ; C2  WC2 ; C3 ; (19c)
The forms of the functions Cj(x) and Sj(x) depend on the WC1 ; S2  WC3 ; S2 : (19d)
problem and are real because of the boundary conditions (7).
In contrast, the coefficients Aj and Bj may be complex.
By repeated application of Eq. (9) we can obtain matrix so that we need to calculate only half the total number
expressions connecting the coefficients Ai and Bi in the three of Wronskians. In practice, the Wronskians W(f, g) and
regions, W(f, g) are calculated at xL  x0 and xR  x0 , respectively,
        after verifying that they are constant at such left and right
A1 A2 A2 A3 points to within a given tolerance.
R1 ; R2 ;
B1 B2 B2 B3
   
A1 A3
R ; (14) III. SCATTERING FOR ONE-DIMENSIONAL
B1 B3 POTENTIALS
We assume that limx!1v(x) v1 and limx!1v(x) v3,
where R R1  R2, and
where v1 and v3 are finite real constants. If v(x) approaches
  those limits sufficiently fast, we know that the asymptotic
WC2 ; S1  WS2 ; S1  behavior of the solution is
R1
WC1 ; C2  WC1 ; S2   0 ik x
  A1 e 1 B01 eik1 x x ! 1
WC2 ; S1 WS2 ; S1 ux ! (20)
lim ; (15a) A03 eik3 x B03 eik3 x x ! 1;
x!1 WC1 ; C2 WC1 ; S2
p p
with k1 2  v1 and k3 2  v3 , provided that
   > max{v1,v3}.
WC3 ; S2 WS3 ; S2 We choose
R2
WC2 ; C3 WC2 ; S3
  sinkj x
WC3 ; S2 WS3 ; S2 Cj x coskj x and Sj x j 1; 3; (21)
lim : (15b) kj
x!1 WC2 ; C3 WC2 ; S3

in Eq. (12) and compare it with Eq. (20) to obtain

The subscripts  and indicate that the Wronskians are cal-    
culated in the limits x !  1 and x ! 1, respectively. If 0 1 Bj 0 1 Bj
Aj Aj  i and Bj Aj i : (22)
we repeat the procedure and obtain the inverse relations, we 2 kj 2 kj
find
  Suppose that we want to study the scattering of a particle
WC1 ; S2  WS2 ; S1  that comes from the left (x < 0). In such a case B03 0 and
R1
1 ; (16a) the transmission probability is given by
WC1 ; C2  WC2 ; S1 

  k3 jA03 j2
WC2 ; S3 WS3 ; S2 T : (23)
R1 k1 jA01 j2
2 WC2 ; C3 WC3 ; S2
; (16b)
Because B3 ik3A3, we can rewrite the transmission proba-
from which it follows that bility in terms of Aj and Bj using
 
0 1 A03 2k1 A3
Rj J JR1
j ; J ; (17) 0 : (24)
1 0 A1 k1 A1  iB1

where stands for transpose. Because the skew-symmetric In the intermediate or scattering region we write u(x)
matrix J satisfies J J21  J, we conclude that as in Eq. (13), where C2(x) and S2(x) are two solutions of

878 Am. J. Phys., Vol. 79, No. 8, August 2011 Francisco M. Fernandez 878
the dimensionless Schrodinger equation, which satisfy
Eq. (7). To obtain them we may use a numerical integra-
tion method such as RungeKutta.26 Let y(x) be either
C2(x) or S2(x). Typical numerical integration methods
yield y(x) at a set of points x0 6 jh, where j 0,1, and
h is the step size. These methods simultaneously provide
the derivative of the function y0 (x) at the same set of
points so that the numerical calculation of the Wron-
skians between the intermediate solutions and the asymp-
totic ones is straightforward.
We used the fourth-order RungeKutta method intrinsic in
the computer algebra system Derive.27 The starting point of
k12
T h 
WC2 ; C3 2 k12 WC2 ; S3 2 WC3 ; S2 2 k12 WS3 ; S2 2
and we only have to integrate the differential equation for
C2(x) and S2(x) from x0 0 to the right: xj jh, j 0,1,,N.
As an example we choose the Gaussian barrier
2
VX V0 eaX ; (26)
p and Chalks are that he considered a potential given by a
with V0, a > 0. If we set L 1= a, then v(x) v0ex2 and
the dimensionless Schrodinger equation depends on only one
potential parameter v0 mV0/(h2 a). Because v1 v3 0,
k12 k32 2, where  mE/(h2 a).
We choose the integration step size h 0.01 and N 500
integration points so that the maximum coordinate value is
x500 5. Figure 1 shows the behavior of C2(x) and S2(x) for
 1 and the Gaussian barrier with v0 2. In Fig. 2 we see
that the Wronskians approach constants as |x| ! 1 and that
x 5 is large enough for an accurate estimate of those limits.
We thus calculated the transmission coefficients shown in
(Fig. 3) for three values of v0. Chalk9 calculated the trans-
mission probability through a Gaussian barrier using expres-
sions that closely resemble the ones we have derived. For
example, Chalks functions ue(ax) and uo(ax) are equivalent
to C2(x) and S2(x), respectively, and his Eq. (8) for the trans-
mission probability closely resembles our Eq. (25). In addi-
Fig. 1. (Color online) Functions C2(x) (solid line) and S2(x) (dashed line) for
 1 and the Gaussian barrier with v0 2 (solid line).
879 Am. J. Phys., Vol. 79, No. 8, August 2011
the integration requires y(x0) and y0 (x0), which are already
known for the functions C2(x) and S2(x). We propagate the
solution left and right till the Wronskians appearing in the
matrices (15) are constant up to a given tolerance. Then we
calculate the coefficients A1 and B1 in terms of A3 by means
of Eq. (14) and finally the transmission coefficient from Eqs.
(23) and (24). The application of the numerical integration
method is straightforward because all the functions Cj(x) and
Sj(x) are real.
In the simplest case of a parity-invariant potential we need
half of the Wronskians to obtain the matrix R in Eqs. (14)
and (15). The transmission probability is
i ; (25)
tion, Chalk mentioned the appearance of the Wronskian
W(ue, uo) in the numerator of his expression for the ratio of
the coefficients of the plane waves, but apparently over-
looked the Wronskians W(eikx, ue) and W(eikx, uo) in the de-
nominator. The two main differences between our results
symmetric Gaussian barrier for |x| < b and zero elsewhere
and he obtained the functions ue(ax) and uo(ax) as a Taylor
series about the origin. Chalks transmission probabilities ex-
hibit oscillations that are probably due to the fact that his val-
ues of b are not large enough. In contrast, we calculated
C2(x) and S2(x) by a numerical integration method to large
coordinate values such that the Wronskians are practically
constant (see Fig. 2) and, consequently, the amplitude of any
spurious oscillation in T() should be of the order of the tol-
erance. This possibility of easily testing the accuracy of the
results is a great advantage of the Wronskian method.
Senn18 and Sprung and Wu19 discussed the effect of bound
states near threshold on the transmission probability across
potential wells. They illustrated their results by exactly solv-
able problems given by two delta functions18 and the square
well.19 We first consider the exactly solvable problem given
by the potential well,
Fig. 2. (Color online) Wronskians for  1 and the Gaussian barrier with
v0 2.
Francisco M. Fernandez 879
 Fig. 5. (Color online) Reflection coefficient calculated numerically for the
Fig. 3. (Color online) The transmission probability for Gaussian barriers Gaussian well with v0 1.342.
and three values of v0.

V0
VX  : (27)
coshaX2
This potential is a member of a family of reflectionless
potentials constructed with the purpose of studying full
transmission of a plane wave through a stratified dielectric
medium.28 If we set L 1/a, v(x)  v0/cosh(x)2 and the
dimensionless Schrodinger equation depends only on
v0 mV0/(h2 a2) and  mE/(h2 a2). In this case the transmis-
sion probability is4
 p 2
sinh p 2
T  p 2 ; (28)
sinh p 2 sinpk2
 p The Gaussian well is defined by
with k 12 1 1 8v0 . Note that T 1 for all energies
when sin(pk) 0, that is, when k is an integer greater than
one. To understand the meaning of these particular values of
the potential parameter we pay attention to the bound states4
1
n  k  1  n2 n 0; 1;  k  1: (29)
2 By means of a variant of the Wronskian approach for
We see that complete transmission occurs when one of the
excited bound-state energies (n > 0) lies exactly at the onset
of the continuous spectrum n 0 in which case
k kn n 1. (The ground-state energy 0  (k  1)2/2
remains negative for all v0 > 0.) Senn18 and Sprung and
Wu19 discussed the effect of bound states close to threshold
in more detail by considering other exactly solvable models.
This exactly solvable problem is useful for testing the ac-
curacy of our program for the calculation of the transmission
probability. We calculate the transmission probability for
v0 2 with the Wronskian method and compare our approxi-
mate results with the exact ones in Fig. 4. The error roughly
decreases with the energy from 0.45% for  0.01 to
4.1  105% for  2.
If   1, then T  1 for values of k that are not too close
to kn (or v0 too close to v0,n n(n 1)/2). Therefore, the
transmission probability as a function of v0 shows sharp
peaks at v0 v0,n if   0. We will also find this behavior in
the Gaussian well.
VX V0 eaX :
2
(30)
As before, 2we obtain the dimensionless potential
vx v0 ex , where v0 and  are the same as for the Gaus-
sian barrier.
bound states we calculated the potential parameters v0,n for
which n 0; the first three values are v0,1  1.342, v0,2
 4.325, and v0,3  8.898.29 In this case T is not exactly one

Fig. 6. (Color online) Numerical results for the transmission probability for
Fig. 4. (Color online) Exact (line) and approximate (points) transmission the Gaussian well as a function of the well depth for a small energy value.
probabilities for v(x)  2/cosh(x)2. The vertical lines mark the location of v0,n.

880 Am. J. Phys., Vol. 79, No. 8, August 2011 Francisco M. Fernandez 880

Fig. 7. (Color online) Transmission probability for the Gaussian well as a
function of the well depth for three values of the energy. We added lines
joining the calculated points for clarity.
for all  when v0 v0,n, but oscillates about one. To see these 10
oscillations we show the reflection coefficient R 1  T in
Fig. 5 for v0 1.342.
It is instructive to calculate the transmission probability T
in terms of v0 for small fixed values of  to reveal the effect
of a bound state approaching the threshold of the continuous
spectrum when v0 approaches a critical value. Figure 6
shows results for  0.001. The vertical lines mark the first
two critical values, v0,1 and v0,2, calculated by the Wronskian
method for bound states.29 We see that we can also estimate
these critical values from the maxima of the transmission
probability as a function of v0 if the energy value is suffi-
ciently small. As the energy increases, the peaks become
broader and their maxima shift slightly as shown in Fig. 7.
IV. CONCLUSIONS
We propose a simple and reliable way of calculating the
transmission probability for potential scattering in one
dimension. The method is suitable for an advanced under-
graduate or graduate course on quantum mechanics and can
complement other approaches proposed for the same pur-
pose.9,11,12,1416,21 The small effort necessary to master a
few properties of the Wronskians pays generously when
solving scattering problems either analytically or numeri-
cally. We focused mainly on the latter because of our interest
in problems that are not so widely discussed in textbooks on
quantum mechanics.14 25
The numerical calculation of the transmission probability
is reliable if it is determined that the Wronskians are constant
before truncating the propagation of the solutions to the left
and right. Thus, the error due to a finite integration step is
bounded to the desired tolerance, and we avoid any spurious
oscillations in the transmission probability.
Wronskians have also proven to be useful for the estima-
tion of the complex energies that describe tunnel resonan-
881 Am. J. Phys., Vol. 79, No. 8, August 2011
View publication stats
ces.23 We can also apply the Wronskian method to bound
states and calculate their energies by selecting the appropri-
ate asymptotic behavior of the wavefunction that makes it
square integrable.29
1
D. ter Haar, Problems in Quantum Mechanics (Pion Limited, London,
1975).
2
A. Messiah, Quantum Mechanics (North-Holland, Amsterdam, 1976).
3
C. Cohen-Tannoudji, B. Diu, and F. Laloe, Quantum Mechanics (Wiley,
New York, 1977).
4
S. Flugge, Practical Quantum Mechanics (Springer-Verlag, Berlin, 1999).
5
J. L. Powell and B. Crasemann, Quantum Mechanics (Addison-Wesley,
Reading, MA, 1961).
6
B. L. Cohen, A simple treatment of potential barrier penetration, Am. J.
Phys. 33, 9798 (1965).
7
J. E. Draper, Use of |w|2 and flux to simplify analysis of transmission past
rectangular barriers or wells, Am. J. Phys. 47, 525530 (1979).
8
T. A. Weber, C. L. Hammer, and V. S. Zidell, Resonances and analyticity
of scattering wave function for square-well-type potentials, Am. J. Phys.
50, 839845 (1982).
9
J. D. Chalk, A study of barrier penetration in quantum mechanics, Am.
J. Phys. 56, 2932 (1988).
S. Washburn, Comment on A study of barrier penetration in quantum
mechanics by J. D. Chalk, Am. J. Phys. 56, 679 (1988).
11
C. W. Leming and A. Van Smith, A numerical study of quantum barrier
penetration in one dimension, Am. J. Phys. 59, 441443 (1991).
12
A. Cedillo, Quantum mechanical tunneling through barriers: A spread-
sheet approach, Int. J. Quantum Chem. 77, 528531 (2000).
13
G. Rawitscher, C. Merow, M. Nguyen, and I. Simbotin, Resonances and
quantum scattering for the Morse potential as a barrier, Am. J. Phys. 70,
935944 (2002).
14
H. Le Rouzo, Variational R-matrix method for quantum tunneling prob-
15
lems, Am. J. Phys. 71, 273278 (2003).
O. M. Probst, Tunneling through arbitrary potential barriers and the appa-
rent barrier height, Am. J. Phys. 70, 11101116 (2002).
16
A. Dutt and S. Kar, Smooth double barriers in quantum mechanics, Am.
J. Phys. 78, 13521360 (2010).
17
J. H. Eberly, Quantum scattering theory in one dimension, Am. J. Phys.
33, 771773 (1965).
18
P. Senn, Threshold anomalies in one-dimensional scattering, Am. J.
Phys. 56, 916921 (1988).
19
D. W. L. Sprung and H. Wu, Poles, bound states, and resonances illus-
trated by the square well potential, Am. J. Phys. 64, 136144 (1996).
20
Y. Nogami and C. K. Ross, Scattering from a nonsymmetric potential in
one dimension as a coupled-channel problem, Am. J. Phys. 64, 923928
(1996).
21
T. M. Kalotas and A. R. Lee, A new approach to one-dimensional
scattering, Am. J. Phys. 59, 4852 (1991).
22
23
T. M. Apostol, Calculus, 2nd ed. (Blaisdell, Waltham, MA, 1969).
W. N. Whitton and J. N. L. Connor, Wronskian analysis of resonance tun-
neling reactions, Mol. Phys. 26, 15111520 (1973).
24
E. C. Titchmarsh, Eigenfunction Expansions Associated with Second-
Order Differential Equations (Oxford University, Oxford, 1946).
H. Goldstein, Classical Mechanics, 2nd ed. (Addison-Wesley, Reading,
MA, 1980).
26
W. H. Press, S. A. Teulosky, W. T.Vetterling, and B. P. Flannery, Numeri-
cal Recipes. The Art of Scientific Computing, 3rd ed. (Cambridge Univer-
sity Press, New York, 2007).
27
Derive, hwww.chartwellyorke.com/derive.htmli.
28
I. Kay and H. E. Moses, Reflectionless transmission through dielectrics
and scattering potentials, J. Appl. Phys. 27, 15031508 (1956).
29
F. M. Fernandez, Wronskian method for bound states, Eur. J. Phys. 32,
723732 (2011).
Francisco M. Fernandez 881