The ABINIT Users Mailing List ( CLOSED )

[tgrassma@chem.ucsd.edu]

Hello everyone.  I am a newcomer to ABINIT, and thus have been scouring the 
tutorial and help-files and all of that.  There is one problem in particular, 
however, that I'm hoping ABINIT might be able to help with.  There are a few 
semiconductors (InAs and GaSb, for example) for which DFT (both LDA and GGA) 
give zero band-gaps for.  The GW approximation supposedly fixes this problem, 
at least in bulk calculations.  I've also been told that TD-DFT should also 
be able to fix this.  It doesn't seem to me, though, that the GW 
implementation in ABINIT is able to run the quasiparticle calculations that 
yield a band-gap for these materials (although I could be mistaken), but I'm 
wondering if the TD-DFT abilities of ABINIT is able to.  I can't find much 
information on it, so I'm really not sure.  Does anyone know if this is 
something that can be done within the contraints of ABINIT alone, without 
having to out-source to another code?  Or am I just asking for too much?  I 
appreciate a! ny help or advice anyone may have to offer.  Thanks.

Sincerely,
Tyler Grassman
Kummel Group
U. of CA, San Diego