first thank you for replying, I have read many papers on calculating the optical properties with siesta, such as the paper titled "Ab initio calculations of the optical properties of 4-Å-diameter single-walled nanotubes". In that paper, it is said that the first-order time-dependent perturbation theory to calculate the dipolar transition matrix elements between occupied and unoccupied single-electron eigenstates, as implemented in SIESTA, but I can not find it. in the manual, it is said thatThe optical calculation is performed using the approach based on the dipolar transistion matrix elements between different eigenfunctions of the self-consistent Hamiltonian. I confused those statement. is there any difference between them? 在2011-03-04 17:45:07，"Gregorio García Moreno" <[email protected]> 写道：
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 escribió: 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 !
