Beruflich Dokumente
Kultur Dokumente
Marcus A. M. de Aguiar
November 12, 2013
Contents
1 Introduction
15
6 Semiclassical quantization
17
20
8 The
8.1
8.2
8.3
9 Semiclassical tunneling
24
Introduction
The Schroedinger equation for a particle in a potential can be solved explicitly only if the potential has a sufficiently simple form, otherwise numerical methods have to be used. In many cases it is preferable to have
approximate explicit formulas, that can be further used to calculate other
quantities, than to have exact numerical solutions. The WKB approximation, developed by Wentzel, Brillouin and Keller, is a semiclassical method
to solve Schroedingers equation that does not require the potential to be
a perturbation of a solvable problem. Instead, it only assumes that certain
classical quantities having the dimension of action (energytime) are much
larger than the Plancks constant. In this paper I will present the method in
a simple but complete way, paying particular attention to the famous connection formulas, that are the main source of difficulty in the presentation.
To make things clear from the beginning, let me be very specific about
the problems I have in mind. I want to find stationary solutions for a particle
moving in a one-dimensional potential. I will consider two situations: (a) the
potential has bound states, as illustrated in figure 1, or; (b) the potential has
scattering states and is different from zero only in a small region around the
origin, as illustrated in figure 2. In the first case I am particularly interested in
computing the discrete energy levels of the system, whereas in the second case
I want to compute the tunneling coefficient. In both cases the Schroedinger
equation reads
~2 2
+ V (x)(x, t) = i~ .
(1)
2
2m x
t
The wave-function also satisfies the continuity equation
j
+
=0
t x
(2)
(3)
where
is the probability density and
~
j(x, t) = Im
m
x
(4)
is the probability current. The continuity equation can be derived by multiplying eq.(1) by and subtracting the resulting equation from its complex
conjugate.
3
V(q)
E
I
III
II
V(q)
E
II
III
Figure 2: A particle with energy E in a scattering potential. In our calculations I will assume that the particle is incident from the left side of the
barrier and that E < V0 .
In developing the WKB approximation it is important to write the complex wave-function in terms of its modulus and phase as
p
i
(x, t) = (x, t)e ~ S(x,t)
(5)
where the explicit dependence on ~ in the phase is introduced by convenience.
In terms of and S the probability current becomes
S
.
(6)
m x
The Schroedinger equation, on the other hand, reads
"
2
2 #
~2
1
i 2S
1
1 2
i S
S
2m 2 x2 4 x
~ x x ~
x2
~2
x
i S
1
+
+V (x) = i~
(7)
2 t ~
t
j=
where I have already canceled the global factor exp (iS/~). In terms of explicit powers of ~ this equation has three types of factors, involving ~0 , ~1
and ~2 . I am going to show that the factors in ~1 vanish exactly because of
the continuity equation. Indeed, the two terms of this type on the left side
of the equation are
i 2S
i S
(8)
2
2m x x 2m
x
which can be re-organized as
i
S
i j
i
=
=
(9)
2 x m x
2 x
2 t
and exactly cancel the term in ~ on the right side.
(10)
2
(11)
= V (x)
4m x
5
1
.
iEt
~
(12)
= (x)
so that
(x, t) =
(13)
p
iW (x)
iEt
(x)e ~ e ~ .
W
x
2
+ VQ (x) = E.
(14)
In the limit where certain classical quantities (to be more clearly specified
below) become much larger than ~, it is legitimate to discard the quantum
corrections to the potential VQ and replace it by the classical potential. In
this case eq.(10) reduces to the classical Hamilton-Jacobi equation
2
S
S
1
+ V (x) = .
(15)
2m x
t
For stationary states, where
= (x)
S(x, t) = W (x) Et
and
it reduces to
1
2m
W
x
2
+ V (x) = E.
(16)
p(x, E) =
2m(E V (x)).
(18)
Comparing the classical Hamilton-Jacobi equation (16), which is independent of ~, with its fully quantum version (14), we can see that quantum
corrections to W are proportional to ~2 . The same is true for classical ,
that we compute below using the continuity equation.
Since is time independent, the current must be constant, since j/x =
0 in this case. Using eqs.(6), (13) and (17) we see that
j=
p(x, E) = const.
m
and, therefore,
(x) =
const
.
p(x, E)
7
(19)
Putting all this information together we obtain the general form of the
time independent, stationary, wave function (x) as
R
i x
c
0
0
e ~ p(x ,E)dx .
(x) = p
p(x, E)
(20)
In the next sections I will now apply these ideas to the specific problems illustrated in figures 1 and 2. In both cases, for a given total energy
E the x-axis is divided into three regions by the turning points A and B.
In the classically forbidden regions V (x) > E and p(x, E) becomes purely
imaginary. In these regions it is convenient to define the real function
p
(21)
q(x, E) = 2m(V (x) E) = |p(x, E)|
and re-write the general form of the wave-function as
R
1 x
c
0
0
(x) = p
e ~ q(x ,E)dx .
q(x, E)
(22)
The lower limit of integration in equations (20) and (22) will be fixed later.
I will now consider the specific problem of bound states illustrated in figure
1. In the classically forbidden regions I and III the WKB wave-function
involves real exponentials and we need to be careful not to let it diverge.
In the classically allowed region II, on the other hand, both solutions (with
plus or minus sign in the exponent) are well behaved and should be included.
Taking this considerations into account we write
D1 1 R x q(x0 ,E)dx0
xI
e~
2
q
Z x
C
1
0
0
p(x , E)dx +
x II
(23)
(x) =
cos
p
~
D2 1 R x q(x0 ,E)dx0
x III
e ~
2 q
where I replaced the combination of the two exponentials in region II by a
cosine with a phase.
We now get to the hard part of the WKB procedure, which is to match
the constants D1 , C, D2 and . These constants cannot be arbitrary, since
(x) needs to be an approximation for the true wave-function in all space
and all these constants must be related to the single undetermined constant
that we could find later by normalization.
The problem is that we cannot simply match the different parts of the
wave-function (x) because it diverges right at the matching points x = A
and x = B! At these points p(x, E) = q(x, E) = 0. The trick to overcome
this difficulty is to go back to the original Schroedinger equation and to
solve it in the neighborhood of these points by approximating the potential
by a straight line. The next two sections are dedicated to that. Once we
have these solutions we can compare them with our WKB forms and relate
the coefficients to each other. We will find that the matching cannot be
always performed and the condition for it to work is the Bohr-Sommerfeld
quantization rule that discretizes the energy levels.
4
4.1
Consider a turning point x0 with V 0 (x0 ) > 0, where the prime means differentiation with respect to x. This is the case of x = B for bound states (see
fig.1) or x = A for scattering states (see fig.2). In the vicinity of x0 we can
expand the potential as
V (x) V (x0 ) + V 0 (x0 )(x x0 ) = E + V 0 (x0 )(x x0 ).
(24)
(25)
or
p2
|i + V 0 (x0 )x|i = V 0 (x0 )x0 |i.
(26)
2m
I am going to solve this equation step by step in this section. The final
result will be written as
Z +
(x) = c
cos (t3 /3 ty)dt
(27)
0
(28)
This is exact, but not very helpful. The variable y is zero at the turning point
x = x0 . If we assume that the ratio ~2 /mV 0 (x0 ) is so small that y becomes
very large as we move away from x0 , without leaving the region where the
linear approximation of the potential is valid, we can derive approximate
formulas for this integral that directly relate to our WKB wave-functions. In
this case I will show that
R
c
1 x
0
0
p(x,E)
(x)
(29)
R
~1 xx q(x0 ,E)dx0
c
0
e
x > x0 .
2
q(x,E)
10
4.2
(30)
1
6m~V 0 (x0 )
(31)
(32)
Z
(x) = c
2mV 0 (x0 )
~2
1/3
(x0 x)
(33)
(34)
larger than 1. In this case the cosine in the Airy function oscillates very fast
between +1 and 1 as t changes, and the integral seems to tend to zero.
However, there are points along the t axis where the phase of the cosine
becomes nearly constant, and in the vicinity of these points the cosine stops
oscillating and contributes some finite value to the integral. All we need to
do is to find these points and expand the cosine around them.
In order to do that I will re-write the Airy function as an integral from
to + as
Z
1 + i(t,y)
e
dt
(35)
Ai(y) =
2
where
(t, y) = t3 /3 ty.
(36)
We need to find the points where /t = 0. This condition defines the
points where becomes stationary. We find
(37)
t = y.
Since the important contributions to the integral come from the neighborhood of these points, we may expand to second order around them:
00
(t, y) (t , y) + 21 (t , y)(t t )2
=
23 y 3/2
(38)
2
y(t t ) .
(the primes now denote differentiation with respect to t and remember that
0 (t , y) = 0). This approximation takes us to Gaussian integrals around
each stationary point that we know how to do:
Z
1 i 2 y3/2 + iy(tt )2
e
Ai(y) e 3
dt
(39)
2
cos
12
2 3/2
y
3
/4 .
For x > x0 we find that y < 0 and y = i y. In this case only the
stationary point t+ contributes, since t would lead to a diverging integral.
We get
2
3/2 R + y(tt )2
+
e
dt
Ai(y) 12 e 3 (y)
(41)
q
2
3/2
1
(y)
= 2 y e 3
.
The asymptotic analysis presented above is not rigorous, since we have not
shown that the contour of integration can be deformed so as to pass through
the stationary points. In any case, it gives an idea of the general procedure.
To complete the analysis we only need to relate y with p(x, E). We start
from
p
p
p
p(x, E) = 2m(E V (x)) 2mV 0 (x0 )(x x0 ) = 2mV 0 (x0 )(x0 x)
and
Z x
p(x , E)dx
x0
2mV
0 (x
0)
x0
p
2p
(x0 x0 )dx0 =
2mV 0 (x0 )(x0 x)3/2 .
3
Therefore,
2 3/2
2p
1
y =
2mV 0 (x0 )(x0 x)3/2 =
3
3~
~
and also
y 1/2 =
p(x0 , E)dx0
x0
p(x, E)
.
[2m~V 0 (x0 )]1/3
2
1
(y)3/2
3
~
and
(y)1/2 =
This gives
q(x0 , E)dx0
x0
q(x, E)
.
[2m~V 0 (x0 )]1/3
R
c
1 x q(x0 ,E)dx0
.
e ~ x0
Ai(y) p
q(x, E)
(43)
These results are summarized in equations (27) and (29) at the beginning
of this section.
14
This is very similar to what we did in the previous section, but with some
important sign changes. The time-independent Schroedingers equation is
the same
p2
|i + V 0 (x0 )x|i = V 0 (x0 )x0 |i
(44)
2m
and the solution in the p representation is now written as
(p) = A exp (ip3 ipx0 /~)
with
=
1
1
=
.
6m~V 0 (x0 )
6m~|V 0 (x0 )|
Following the same steps of the last section we can write (x) as
Z +
cos (t3 /3 ty)dt cAi(y)
(x) = c
(45)
(46)
(47)
2m|V 0 (x0 )|
~2
1/3
(x x0 ).
(48)
The asymptotic form of this expression for large y is identical to the ones we
derived in section 4: for x > x0 , in the classically allowed region, we get
r
2 3/2
y /4 .
(49)
Ai(y) cos
y
3
For x < x0 , in the classically forbidden region, we find
r
2
1
3/2
e 3 (y) .
Ai(y)
2
y
Finally we need to relate y with p(x, E). We find
p
p(x, E) 2m|V 0 (x0 )|(x x0 ),
Z x
2p
p(x0 , E)dx0
2m|V 0 (x0 )|(x x0 )3/2 ,
3
x0
15
(50)
2 3/2
1
y
3
~
and
y 1/2 =
p(x0 , E)dx0
x0
p(x, E)
.
[2m~|V 0 (x0 )|]1/3
c
1 x
0
0
p(x,E)
(x)
R
1 x
q(x0 ,E)dx0
c
x < x0 .
e ~ x0
2
q(x,E)
16
(51)
Semiclassical quantization
D1 1 R x q(x0 ,E)dx0
xI
e~
2 q
Z x
C
1
0
0
p(x , E)dx +
x II
(x) =
cos
p
~
D2 1 R x q(x0 ,E)dx0
x III
e ~
2 q
We start by connecting regions II and III, where the turning point B satisfies
V 0 (B) > 0. Comparing with the approximate solutions near the turning
point, equation (29), also repeated below,
R
1 x
c
0
0
cos
p(x
,
E)dx
+
/4
x < x0
p(x,E)
~ x0
(x)
R
1 x q(x0 ,E)dx0
c
e ~ x0
x > x0 .
2
q(x,E)
1 x
c
0
0
cos
p(x
,
E)dx
/4
x > x0
~ x0
p(x,E)
(x)
R
1 x
q(x0 ,E)dx0
c
e ~ x0
x < x0 .
2
q(x,E)
In this case we find that D1 = C, the lower limit of the integrals should be
fixed as A and = /4.
17
C 0 1 R x q(x0 ,E)dx0
xI
e~ A
2
q
Z x
Z x
C0
1
C
1
0
0
0
0
p(x , E)dx
= cos
p(x , E)dx +
x II
(x) =
cos
p
~ A
4
p
~ B
4
1 x
C
0
0
x III
e ~ B q(x ,E)dx
2 q
The two forms in region II are written in order to connect with regions I
and III respectively. But of course they must be representations of the same
function and, therefore, identical. In order to assure their identity, we rewrite the argument of the first cosine in terms of the argument of the second
cosine:
Z
Z
Z
1 x
1 B
1 x
0
0
0
0
p(x , E)dx =
p(x , E)dx +
p(x0 , E)dx0 + .
~ A
4
~ A
2 ~ B
4
We now impose that
1
~
p(x0 , E)dx0
= n
2
(52)
1
1
0
0
0
0
n
p(x , E)dx
p(x , E)dx +
cos
= (1) cos
.
~ A
4
~ B
4
This last sign, (1)n is finally absorbed by imposing C 0
The final result is
e~ A
2 q
Z x
1
1
0
0
(x) = C
p(x , E)dx +
cos
p
~ B
4
1 1 R x q(x0 ,E)dx0
e ~ B
2 q
18
= (1)n C.
xI
x II
x III
(53)
19
R i R x p(x0 ,E)dx0
A i R x p(x0 ,E)dx0
~
e
+
e ~
xI
p
p
C 1 Rx 0
D 1 Rx 0
0
0
e ~ q(x ,E)dx + e ~ q(x ,E)dx x II .
(x) =
(55)
q
q
T i R x p(x0 ,E)dx0
x III
e~
p
Notice that the forbidden region is now region II, which is finite. Therefore the exponentials with both + and signs are allowed. As we shall see,
this introduces a complication in the matching of the different parts of the
wave-function. We will deal with that in the next section.
Once the matching of the coefficients has been completed, we will calculate the transmission and reflection coefficients, given by
t=
|T |2
|A|2
r=
|R|2
.
|A|2
and
20
8.1
(56)
~2 2
+ V 0 (x0 )(x x0 )(x) = 0.
2m x2
(57)
we find
In terms of
y=
we obtain
2mV 0 (x0 )
~2
1/3
(x0 x)
2
+ y = 0
y 2
(58)
(59)
(60)
R +
0
3
3
dt
[sin
(t
/3
ty)]
y
cos
(t
/3
ty)
t
(61)
21
8.2
The function Bi
The Airy equation is a second order equation and must have two independent
solutions. Looking at Ai(y) we may guess that the other solution has the
same form with the cosine replaced by a sine. That, however, does not work.
The other solution is given by
Z + h
i
t3 /3yt
3
(x) =
e
+ sin (t /3 ty) dt Bi(y).
(62)
0
The need of the extra exponential becomes evident when we calculate the
second derivative of Bi with respect to y:
i
R + h 2 t3 /3yt
00
2
3
= 0
te
t sin (t /3 ty) dt
R + n t3 /3yt
]+
= 0
t [e
3 /3yt
= et
[cos (t3 /3
t
t3 /3yt
ty)] ye
o
y sin (t /3 ty) dt
3
|
0 + cos (t /3 ty)|0 y = y.
(63)
If it were not for the extra exponential term, the boundary term resulting
from the cosine at t = 0 would leave a factor 1, which is canceled by a similar
factor coming from that exponential.
8.3
Asymptotic form of Bi
Far from the turning point x0 we can derive simplified expressions for the
Bi functions just as we did with Ai. I will not do that here and will only
present the results. We find that, for V 0 (x0 ) > 0,
R
1 x
c
0
0
cos
p(x
,
E)dx
/4
x < x0
~ x0
p(x,E)
(64)
(x)
R
1 x
0 ,E)dx0
q(x
c
e ~ x0
x > x0
q(x,E)
c
1 x
0
0
cos
p(x
,
E)dx
+
/4
x > x0
~ x0
p(x,E)
(x)
R
1 x
0
0
c e ~ x0 q(x ,E)dx
x < x0 .
q(x,E)
22
(65)
23
Semiclassical tunneling
Using the results from sections 5 and 8 we can match the different parts of
the wave-function for scattering states, as given by equation (55) that we
repeat here:
A i R x p(x0 ,E)dx0
R i R x p(x0 ,E)dx0
~
e
+
e ~
xI
p
p
C 1 Rx 0
D 1 Rx 0
0
0
e ~ q(x ,E)dx + e ~ q(x ,E)dx x II
(x) =
q
q
T i R x p(x0 ,E)dx0
x III
e~
p
We start with region III, where the solution represents a particle moving
to the right only. Near the turning point B, where V 0 (B) < 0 we can write
the solution as a combination of Ai and Bi as
(x) F Ai(y) + GBi(y).
In the allowed region III these functions have asymptotic forms given by
equations (51) and (65):
Rx
Rx
cos ~1 B p(x0 , E)dx0 /4 + G cos ~1 B p(x0 , E)dx0 + /4
(x) F
p(x,E)
1
p(x,E)
p(x,E)
F cos
1
~
Rx
B
p(x0 , E)dx0 /4 + G sin
1
~
Rx
B
p(x0 , E)dx0 /4
The desired form for region III can be recovered with the choice G = iF . We
get
Z x
F
i
0
0
(x) p
exp
p(x , E)dx /4
~ x0
p(x, E)
which gives our first coefficient T = F ei/4 .
This same solution, with G = iF , must work in region II, where
(x) F [Ai(y) + iBi(y)]
F
1
1
e~
2 q(x,E)
Rx
0
0
B q(x ,E)dx
24
1
i e ~
q(x,E)
Rx
0
0
B q(x ,E)dx
.
We now repeat the matching between regions I and II, where x0 = A and
V (A) > 0. In the vicinity of x = A we write
0
(x) f
2
q(x,E)
1
q(x,E)
e ~
Rx
A
q(x0 ,E)dx0
f e/~ ~1
e
2
Rx
B
1
g
e~
q(x,E)
q(x0 ,E)dx0
Rx
A
q(x0 ,E)dx0
+ ge/~ e ~
Rx
B
q(x0 ,E)dx0
q(x, E)dx.
A
f e/~
2
T2 ei/4
D = ge/~ iT ei/4
or
f = T e/~+i 4
g = iT e/~+i 4
f
p(x,E)
cos
1
~
Rx
A
g
p(x,E)
p(x0 , E)dx0 + /4 +
25
cos
1
~
Rx
A
p(x0 , E)dx0 /4 .
Writing the cosines as exponentials and comparing with the general form in
region I we see that
i/4
i/4
A = f e +ge
2
=
= iT cosh (/~)
and
R =
=
f ei/4 +gei/4
2
T e/~ +iT e/~+i/2
2
= T sinh (/~).
e~ A
e ~ A
+
xI
p
p
1/2 R x
1
i3/2 1 R x 0
i
0
0
0
(x) = T
x II .
e ~ B q(x ,E)dx + e ~ B q(x ,E)dx
2 q
q
1 i Rx 0
0
x III
e ~ B p(x ,E)dx
p
(66)
The transmission and reflection coefficients are
t=
1
4e2/~
cosh (/~)
2
(67)
and
r = tanh2 (/~) 1 4e2/~ .
26
(68)