PW users: please read. Optical strengths warning!

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PW users: please read. Optical strengths warning!

Postby andrea marini » Fri Mar 20, 2009 11:02 am

When calculating optical properties a potentially relevant contribution comes from the non-local components of the pseudopotential. For a definition of this contribution please check, for example, section V (Eqs. 7,8 and 9) of this article .

In yambo this contribution is contained in the core databaes (n)s.kb_pp.
This database is extracted by default when using Abinit by the a2y interface.

The importance of this contribution depends on the specific system and on the strength of non-locality in the pseudopotentials. This article (Fig. 4 and 5) shows that there is a dramatic change in the optical absorption of d-metals due to the inclusion of this term. For s and p electrons this contribution depends on the specific systems (see here
for more details).

Unfortunately we have not yet coded this contribution in the p(w)2y(ambo) interface.

As a consequence PW users are strongly invited to perform a test calculation by using abinit to estimate the importance of this contribution for their specific system.
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
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Re: PW users: please read. Optical strengths warning!

Postby nkxirainbow » Thu Jul 23, 2009 4:37 am

I can not open "article" :oops:
Hui Wang
Nankai Universty, China
nkxirainbow@gmail.com
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Re: PW users: please read. Optical strengths warning!

Postby andrea marini » Thu Jul 23, 2009 8:24 am

nkxirainbow wrote:I can not open "article" :oops:


Sorry :? I fixed the link. Now it works.

Thanks !
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
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