次へ: in the non-equilibrium, TRANSIESTA's
上へ: total charge
戻る: total charge using modifed
One must calculate
This can be evaluated only approximately.
Because
,
 |
(93) |
is the spectrum function.
At region C,
 |
(94) |
where
because
.
Assume that the region of C near the region L and R is close to the equilibrium.
If not, the self-energy defined in the region C can not be evaluated.
Note that the left side of eq.(98) is not analytical.
If
,
.
then
 |
(98) |
then eq.(93) is
 |
(99) |
The first term can be calculated in the same manner
as the case of the equilibrium condition.
For
, the electronic structure of the system
will be close to the equilibrium.
(
)
is the energy below which
the electronic structure is close enough to the equilibrium state.
Note
goes 0 for
.
the upper limit of the second term can be not an infinite.
次へ: in the non-equilibrium, TRANSIESTA's
上へ: total charge
戻る: total charge using modifed
kino
平成18年4月17日