Yambo Community Forum

Hi,

I am a newcomer and looking for a software to calculate the energy band splitting for solid state (Something like "ABSORPTION SPECTRA OF CR3+ IN AL2O3 .A. THEORETICAL STUDIES OF THE ABSORPTION BANDS AND LINES" done by Sugano 1958). Yambo is a very good software for spectroscopy. I am wondering if yambo can be used for this kind of calculation. In fact, I tried to search the publications related with Yambo, unfortunately, I have not found anything useful. Your suggestions are most welcome.

Yambo can calculate absorption spectra of any kind of material you can simulate with PWscf or abinit. What is exactly the system you are interested in ? Bulk, surface, molecular solution ? And what does Sugano mean with absorption bands and lines ?

Andrea

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Hi Andrea,

Thanks for your reply!
We are interested in bulk system. Absorption bands and lines are like d electron energy split in the crystal field (Tanabe-Sugano diagram http://en.wikipedia.org/wiki/Tanabe-Sugano_diagram). And of course Tanabe-Sugano diagram is too simple, what we need to calculate is some fine structures(excitons). Probably we need to consider exchange field, trigonal field...

Dear Peng,

Using Yambo you can calculate absorption spectra by first principle, using different theories and
approximations (TDDFT, BSE..). The Bethe Salpeter Equation (BSE) take explicitly into account
the electron-hole interaction, so it is capable to describe excitonic effects. I invite you to have
a look at the Documentation and Lecture section of the Yambo website and to judge if the code
is suitable for your calculations.

Best,

Daniele