ABINIT Discussion Forums

I have simple question, before I plunge into reading a lot and finding out that it is futile:

Is Abinit capable of calculating the frequency dependent linear dielectric response of condutors? I am reading the tutorial on "optic" and I have also read Ref. 1 of the optic help file found at arxiv.org. The article discusses the response of aluminum, as you will know.

However, a student of mine some months ago tried calculating the optical response of gold, and it seems he obtained some rather odd results. As he was mostly really interested in silicon, I told him to simply move on.

But now I am interested in calculating optical constants (which of course can be obtained from the dielectric function) of conductors, not simply semiconductors or insulators, hence my question. If Abinit is capable of doing such calculation, I'll do my homework and read up, but I cannot afford at this moment to spend some time doing so, only to find out I cannot do it with Abinit.

Any help would be really appreciated

Gildardo

Sure it can do without any difficulty! Not only frequency dependent linear and non-linear dielectric response, but also can use BSE method to calculate wavevector q and frequency w dependent dielectric function in the frame of GW!!

It is not a problem of metal- I'm sure tsmear and occpt will help to tune it to properties of metal.

Thank you very much! I figured there had to be a way. I'll check the details to fine tune an appropirate input file. I suspected my former student had a few variables set incorrectly for gold, but since he graduated over a year ago and have not been in touch with him, I was at a loss at what he had done exactly --- and back then he needed to finish his undergraduate thesis to be able to graduate, so I let the thing slide at the time.

Again, thank you --- and I guess I have my work cut out

Gildardo

gildardo wrote:Thank you very much! I figured there had to be a way. I'll check the details to fine tune an appropirate input file. I suspected my former student had a few variables set incorrectly for gold, but since he graduated over a year ago and have not been in touch with him, I was at a loss at what he had done exactly --- and back then he needed to finish his undergraduate thesis to be able to graduate, so I let the thing slide at the time.

Again, thank you --- and I guess I have my work cut out

Gildardo

Warmly welcomed! If you think this question is solved, could you pls add "[SOLVED]" at the beginning of the title? Many thanks!

Good luck,

Ludwig