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We assume a pseudowavefunction Rps
having the following form:
Rps(r) |
= |
rl+1ep(r) r rc |
(24) |
Rps(r) |
= |
R(r) r rc |
(25) |
where
p(r) = c0 + c2r2 + c4r4 + c6r6 + c8r8 + c10r10 + c12r12.
|
(26) |
On this pseudowavefunction we impose the norm conservation
condition:
(Rps(r))2dr = (R(r))2dr
|
(27) |
and continuity conditions on the wavefunction and its derivatives up
to order four at the matching point:
= , n = 0,..., 4
|
(28) |
Continuity of the wavefunction:
Rps(rc) = rcl+1ep(rc) = R(rc)
|
(29) |
p(rc) = log
|
(30) |
Continuity of the first derivative of the wavefunction:
= (l + 1)rlep(r) + rl+1ep(r)p'(r) = Rps(r) + p'(r)Rps(r)
|
(31) |
that is
Continuity of the second derivative of the wavefunction:
 |
= |
 (l + 1)rlep(r) + rl+1ep(r)p'(r) |
|
|
= |
l (l + 1)rl-1ep(r) +2(l + 1)rlep(r)p'(r) + rl+1ep(r) p'(r) + rl+1ep(r)p''(r) |
|
|
= |
![$\displaystyle \left(\vphantom{ {l(l+1)\over r^2}+ {2(l+1)\over r}p'(r) +
\left[p'(r)\right]^2 + p''(r) }\right.$](img143.png) + p'(r) + p'(r) + p''(r) rl+1ep(r). |
(33) |
From the radial Schrödinger equation:
that is
p''(rc) = (V(rc) - ) - 2 p'(rc) - p'(rc)
|
(35) |
Continuity of the third and fourth derivatives of the
wavefunction. This is assured if the third and fourth derivatives of
p(r)
are continuous. By direct derivation of the expression of
p''(r)
:
p'''(rc) = V'(rc) + 2 p'(rc) - 2 p''(rc) - 2p'(rc)p''(rc)
|
(36) |
p''''(rc) |
= |
V''(rc) - 4 p'(rc) + 4 p''(r) |
|
|
|
-2 p'''(rc) - 2 p''(rc)p''(rc) -2p'(rc)p'''(rc) |
(37) |
The additional condition: V''(0) = 0
is imposed.
The screened potential is
V(r) |
= |
   -  +  |
(38) |
|
= |
 2 p'(r) + p(r) + p''(r) +  |
(39) |
Keeping only lower-order terms in r
:
V(r) |
 |
 2 (2c2r + 4c4r3) + 4c22r2 +2c2 +12c4r2 +  |
(40) |
|
= |
 2c2(2l + 3) + (2l + 5)c4 + c22 r2 + . |
(41) |
The additional constraint is:
(2l + 5)c4 + c22 = 0.
|
(42) |
Next: Bibliography
Up: User's Guide for LD1
Previous: A..4 Numerical solution
Contents
Layla Martin-Samos Colomer
2012-05-10