Hi
I have never used SIESTA to calculate optical properties, but recently
have accepted a propious work where electronic structure of conducting
polymers: band diagrams, bandgap, bandwiths, effective mass, ect. All
these properties are related with optical properties, and the reviewers
didn't say anything about the methodology (DFT and SIESTA)
I can't help you, but you can look for other works where DFT implemented
in siesta is used to assess optical properties.
Besides, respect to DFT there are a lot of works which use DFT to
calculate optical properties of photovoltaic cells, oleds, synthetized
dyes, etc.
I think that that all works of nowadays on optical properties use DFT.
I know that Carlo Adamo's group are working in the development of new
fuctionals to assess optical properties.
Unfortunately, all these functional are not implemented in SIESTA.
On the other hand, there are a lot of scale factors in bibliography to
correct theoretical values in concordance with experimental ones.
Sorry, I can't help more
Gregorio
El 3/4/2011 9:16 AM, caqhero escribi??:
Recently, I used the siesta to calculate the optical properties of
CNTs. The reviewer ask the method I used. and he say that the
Ground-state DFT can not accurately describe optical properties. I
confuse the method for optical calculation in siesta. can any body
tell me the details ? how can I reply the reviewer ? is it reliable
using the siesta to calculate the optical properties ? any suggestion
is appreciated ! thank you !
