Dear Guangping,
I appreciated that the parameters "TS.TBT.PDOSto' and "TS.TBT.PDOSFrom "
can generate Projected Density of States (PDOS) on a selected atom range.
I understand that the SIESTA package does DFT calculation by using
linear combination of numerical atomic orbitals. By defining an
appropriate atom range, one may be able to generate Projected Density of
States on the particular HOMO/LUMO. But I reckon it is time-consuming. /
/
Is it possible to generate Projected Density of States on a selected
MPSH eigen state, particularly HOMO or LUMO, by a more efficient way?
Basically, I want to produce a figure similar to Figure 3(a), as shown
in Computational Materials Science, 27 (2003) 151.
/
/Cheers!
Jin
On 28/06/2014 9:39 PM, zgp121 wrote:
Dear Jin,
Projected density of states at nonequilibrium (under non zero bias) in
TranSIESTA should be calculated by using the options, (this is
detailed documented by Nick as attached)
TS.TBT.PDOSto
TS.TBT.PDOSFrom
The total density of states of the device region is calculated by
default. And transiesta can not give local density of states at this
moment.
The projected and total density of states are the forth and third
column, respectively, in *AVTRANS.
The non equilibrium charge density can also be obatined from *RHO or
*TOCH after the self consistent calculation of transiesta. If you want
to see the bias effect, you should minus that of zero bias (in this
case, *RHO, *TOCH or *DRHO are the same to calculate the difference).
If we say a system of which LUMO orbital is lower than the Fermi
energy of electrodes in the absolute energy scale, I think we should
make the energy levels of vacumm are the same in the two calculation.
Cheers
Guangping
2014-06-28
------------------------------------------------------------------------
------------------------------------------------------------------------
*发件人：*Jingxian Yu <a1196...@adelaide.edu.au>
*发送时间：*2014-06-28 01:59
*主题：*[SIESTA-L] Non equilibrium density of states in Transiesta
*收件人：*"siesta-l"<siesta-l@uam.es>
*抄送：*
Dear All
When I went through the Siesta-L, I found the following message posted
in February 2013. I am quite interested in the same question.
Unfortunately, nobody answered it. Can anyone have any suggestion? Cheers!
Jin
[SIESTA-L] Non equilibrium density of states in Transiesta
<https://www.mail-archive.com/search?l=siesta-l@uam.es&q=subject:%22%5BSIESTA%26%2345%3BL%5D+Non+equilibrium+density+of+states+in+Transiesta%22>
Artem Baskin
<https://www.mail-archive.com/search?l=siesta-l@uam.es&q=from:%22Artem+Baskin%22>
Thu, 21 Feb 2013 15:05:31 -0800
<https://www.mail-archive.com/search?l=siesta-l@uam.es&q=date:20130221>
Hey Siesta/Transiesta Users,
I have a question about Transiesta. in particular I am interested in how to
calculate the density of states (total, projected, local) at non
equilibrium (under non zero bias). The problem is that if I include, let's
say, a block "ProjectedDensityOfStates" into the regular Transiesta input
file where I have to choose SolutionMethod as transiesta, then PDOS is not
calculated since it requires the different SolutionMethod, namely, diagon
or norder.
Another question is did anybody try to calculate non equilibrium charge
density (due to the bias) from systemlabel.TSDE using Denchar? I have tried
to input into Denchar the Density Matrix calculated for a system under 1 V
but I did not find any difference compared to the non-biased case. Any
comments on this problem?
One more question. Let's say we have a system whose LUMO orbital is lower
than the Fermi energy of electrodes in the absolute energy scale. I would
expect some charging of the sandwiched molecule due to the contacts with
electrodes. Did anybody tested this effect in Transiesta?
Any info or comments would be greatly appreciated.
Best,
Artem Baskin
