[gpaw-users] Charged setups

[Toma Susi]

> 
> Date: Tue, 2 Jun 2020 09:46:05 +0200
> From: Michael Walter <Michael.Walter at fmf.uni-freiburg.de <mailto:Michael.Walter at fmf.uni-freiburg.de>>
> To: Jens J?rgen Mortensen <jjmo at dtu.dk <mailto:jjmo at dtu.dk>>
> Cc: gpaw-users <gpaw-users at listserv.fysik.dtu.dk <mailto:gpaw-users at listserv.fysik.dtu.dk>>,	shubham sharma
> 	<shubhsharma024 at gmail.com <mailto:shubhsharma024 at gmail.com>>
> Subject: Re: [gpaw-users] Charged setups
> Message-ID:
> 	<CA+Xf-=6QfQd=L9erL4geaVQZuSJ7ECm6Hp0v0n17T9+hXc9nZA at mail.gmail.com <mailto:CA+Xf-=6QfQd=L9erL4geaVQZuSJ7ECm6Hp0v0n17T9+hXc9nZA at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear Jens Jorgen,
> 
> Am Di., 2. Juni 2020 um 09:31 Uhr schrieb Jens J?rgen Mortensen <jjmo at dtu.dk <mailto:jjmo at dtu.dk>
>> :
> 
>> On 6/2/20 9:14 AM, Michael Walter via gpaw-users wrote:
>>> Dear all,
>>> 
>>> we are interested to implement charged setups.
>>> It is not clear to us, where to put this as there are two generators (in
>>> generator.py and generator2.py). The tests are not decisive in this
>>> respect either:
>>> 
>>> gpaw/tests$ grep 'from gpaw.atom.generator' */*.py
>>> corehole/test_h2o.py:from gpaw.atom.generator2 import generate
>>> gllb/test_ne.py:from gpaw.atom.generator import Generator
>>> gllb/test_ne_disc.py:from gpaw.atom.generator import Generator
>>> setups/lithium.py:from gpaw.atom.generator2 import generate
>>> zlow/test_lb94.py:from gpaw.atom.generator import Generator
>>> 
>>> Could someone clarify, please?
>> 
>> Add it to generator2.py.
>> 
>> I guess you have seen that one can already create setups with charged
>> core-holes with generator2.
>> 
> 
> thanks for the fast answer.
> Yes, that is correct. We'll check, whether we can use the core-hole
> approach for this (we need to change valence occupation).
> 
>> 
>> Out of curiosity, what are these charged setups for?
>> 
> 
> they are needed to get iterative Hirshfeld partioning and charges. See e.g.
> dx.doi.org/10.1021/ct400694h <http://dx.doi.org/10.1021/ct400694h> | J. Chem. Theory Comput. 2013, 9, 4293?4299
> 
> Best,
> Michael

That seems interesting, but how would charged setups work exactly for valence occupations in the PAW formalism? Would you essentially fix more of the orbitals, not just the core..?

Wouldn't CDFT also work?

–––––––––––––––––
Ass.-Prof. Dr. Toma Susi
Principal investigator
ERC Starting Grant ATMEN
University of Vienna, Austria
Vice-Chair, Young Academy of Europe
http://mostlyphysics.net <http://mostlyphysics.net/>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20200602/d0908a57/attachment-0001.html>