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The full relativistic KS equations
is be transformed into an equation for the large component only
and averaged over spin-orbit components. In atomic units
(Rydberg:
= 1, m = 1/2, e2 = 2):
- +  + M(r) V(r) -   Rnl(r) |
|
|
|
-    +     = 0, |
|
|
(12) |
where
= 1/137.036 is the fine-structure constant,


= - 1 is the degeneracy-weighted average value
of the Dirac's
for the two spin-orbit-split levels, M(r) is
defined as
The charge density is defined as in the nonrelativistic case:
Filippo Spiga
2016-04-24