[Pw_forum] How to obtain the excition binding energy of ZnO using pwscf?

[Stefano Baroni]

If I can add a comment to Giuseppe's reply, I would suggest that before asking what "a code" can or cannot calculate, one asks (oneself, in the first place) what the theory/approximations on which the code is based can or cannot calculate. If Hongsheng had done this exercise, he would have easily found the answer by himself, using the information that easily available.
1) standard dft does not give access to exciton binding energy (this is probably what Hongshen should think about and make sure to understand in the first place).
2) PWscf implements several flavors of standard dft
3) the conclusions are left to the reader as a simple exercise ;-)

HTH - SB


On May 27, 2011, at 11:45 AM, Giuseppe Mattioli wrote:

> You can not calculate excitonic properties by using pw.x
> You may have a (in-depth) look at the YAMBO or SAX post-processing codes.
> Please provide always your affiliation when posting.
> 
> Giuseppe
> 
> 
> On Friday 27 May 2011 04:20:01 红生 赵 wrote:
>> Hi all,
>> 
>> It is well know that ZnO has a larger excition binding energy ( about 60
>> meV ).  But could someone please give me some hints how to calculate this
>> property by using pwscf?
>> 
>> Regards.
> 
> 
> 
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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